6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexan-1-ol;2-(6-hydroxy-5,5-dimethylhexyl)-6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]thiopyran-4-one;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid

C204H276O24S12 — CID 160781615

IUPAC6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexan-1-ol;2-(6-hydroxy-5,5-dimethylhexyl)-6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]thiopyran-4-one;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCc1cc(=O)cc(-c2ccccc2-c2cc(=O)cc(CCCCC(C)(C)C(=O)O)s2)s1)C(=O)O.CC(C)(CO)CCCCc1cc(=O)cc(-c2ccccc2-c2cc(=O)cc(CCCCC(C)(C)C(=O)O)s2)s1.CC(C)(CO)CCCCc1cc(=O)cc(-c2ccccc2-c2cc(=O)cc(CCCCC(C)(C)CO)s2)s1.CC1(C)C=C(CCCCC(C)(C)C(=O)O)SC(c2ccccc2C2=CC(C)(C)C=C(CCCCC(C)(C)C(=O)O)S2)=C1.CC1(C)C=C(CCCCC(C)(C)CO)SC(c2ccccc2C2=CC(C)(C)C=C(CCCCC(C)(C)C(=O)O)S2)=C1.CC1(C)C=C(CCCCC(C)(C)CO)SC(c2ccccc2C2=CC(C)(C)C=C(CCCCC(C)(C)CO)S2)=C1
InChIInChI=1S/C36H50O4S2.C36H52O3S2.C36H54O2S2.C32H38O6S2.C32H40O5S2.C32H42O4S2/c1-33(2)21-25(15-11-13-19-35(5,6)31(37)38)41-29(23-33)27-17-9-10-18-28(27)30-24-34(3,4)22-26(42-30)16-12-14-20-36(7,8)32(39)40;1-33(2,25-37)19-13-11-15-26-21-34(3,4)23-30(40-26)28-17-9-10-18-29(28)31-24-35(5,6)22-27(41-31)16-12-14-20-36(7,8)32(38)39;1-33(2,25-37)19-13-11-15-27-21-35(5,6)23-31(39-27)29-17-9-10-18-30(29)32-24-36(7,8)22-28(40-32)16-12-14-20-34(3,4)26-38;1-31(2,29(35)36)15-9-7-11-23-17-21(33)19-27(39-23)25-13-5-6-14-26(25)28-20-22(34)18-24(40-28)12-8-10-16-32(3,4)30(37)38;1-31(2,21-33)15-9-7-11-24-17-22(34)19-28(38-24)26-13-5-6-14-27(26)29-20-23(35)18-25(39-29)12-8-10-16-32(3,4)30(36)37;1-31(2,21-33)15-9-7-11-25-17-23(35)19-29(37-25)27-13-5-6-14-28(27)30-20-24(36)18-26(38-30)12-8-10-16-32(3,4)22-34/h9-10,17-18,21-24H,11-16,19-20H2,1-8H3,(H,37,38)(H,39,40);9-10,17-18,21-24,37H,11-16,19-20,25H2,1-8H3,(H,38,39);9-10,17-18,21-24,37-38H,11-16,19-20,25-26H2,1-8H3;5-6,13-14,17-20H,7-12,15-16H2,1-4H3,(H,35,36)(H,37,38);5-6,13-14,17-20,33H,7-12,15-16,21H2,1-4H3,(H,36,37);5-6,13-14,17-20,33-34H,7-12,15-16,21-22H2,1-4H3
InChIKeySAQRUDLLZDVXEN-UHFFFAOYSA-N
MW3497.23 g/mol
LogP55.05
Rot. Bonds84

About 6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexan-1-ol;2-(6-hydroxy-5,5-dimethylhexyl)-6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]thiopyran-4-one;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid

6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexan-1-ol;2-(6-hydroxy-5,5-dimethylhexyl)-6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]thiopyran-4-one;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid (PubChem CID 160781615) has the molecular formula C204H276O24S12 and a molecular weight of 3497.23 g/mol. Its IUPAC name is 6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexan-1-ol;2-(6-hydroxy-5,5-dimethylhexyl)-6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]thiopyran-4-one;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexan-1-ol;2-(6-hydroxy-5,5-dimethylhexyl)-6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]thiopyran-4-one;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid
PubChem CID160781615
Molecular FormulaC204H276O24S12
Molecular Weight3497.23 g/mol
Exact Mass3493.70
IUPAC Name6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexan-1-ol;2-(6-hydroxy-5,5-dimethylhexyl)-6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]thiopyran-4-one;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCc1cc(=O)cc(-c2ccccc2-c2cc(=O)cc(CCCCC(C)(C)C(=O)O)s2)s1)C(=O)O.CC(C)(CO)CCCCc1cc(=O)cc(-c2ccccc2-c2cc(=O)cc(CCCCC(C)(C)C(=O)O)s2)s1.CC(C)(CO)CCCCc1cc(=O)cc(-c2ccccc2-c2cc(=O)cc(CCCCC(C)(C)CO)s2)s1.CC1(C)C=C(CCCCC(C)(C)C(=O)O)SC(c2ccccc2C2=CC(C)(C)C=C(CCCCC(C)(C)C(=O)O)S2)=C1.CC1(C)C=C(CCCCC(C)(C)CO)SC(c2ccccc2C2=CC(C)(C)C=C(CCCCC(C)(C)C(=O)O)S2)=C1.CC1(C)C=C(CCCCC(C)(C)CO)SC(c2ccccc2C2=CC(C)(C)C=C(CCCCC(C)(C)CO)S2)=C1
InChIInChI=1S/C36H50O4S2.C36H52O3S2.C36H54O2S2.C32H38O6S2.C32H40O5S2.C32H42O4S2/c1-33(2)21-25(15-11-13-19-35(5,6)31(37)38)41-29(23-33)27-17-9-10-18-28(27)30-24-34(3,4)22-26(42-30)16-12-14-20-36(7,8)32(39)40;1-33(2,25-37)19-13-11-15-26-21-34(3,4)23-30(40-26)28-17-9-10-18-29(28)31-24-35(5,6)22-27(41-31)16-12-14-20-36(7,8)32(38)39;1-33(2,25-37)19-13-11-15-27-21-35(5,6)23-31(39-27)29-17-9-10-18-30(29)32-24-36(7,8)22-28(40-32)16-12-14-20-34(3,4)26-38;1-31(2,29(35)36)15-9-7-11-23-17-21(33)19-27(39-23)25-13-5-6-14-26(25)28-20-22(34)18-24(40-28)12-8-10-16-32(3,4)30(37)38;1-31(2,21-33)15-9-7-11-24-17-22(34)19-28(38-24)26-13-5-6-14-27(26)29-20-23(35)18-25(39-29)12-8-10-16-32(3,4)30(36)37;1-31(2,21-33)15-9-7-11-25-17-23(35)19-29(37-25)27-13-5-6-14-28(27)30-20-24(36)18-26(38-30)12-8-10-16-32(3,4)22-34/h9-10,17-18,21-24H,11-16,19-20H2,1-8H3,(H,37,38)(H,39,40);9-10,17-18,21-24,37H,11-16,19-20,25H2,1-8H3,(H,38,39);9-10,17-18,21-24,37-38H,11-16,19-20,25-26H2,1-8H3;5-6,13-14,17-20H,7-12,15-16H2,1-4H3,(H,35,36)(H,37,38);5-6,13-14,17-20,33H,7-12,15-16,21H2,1-4H3,(H,36,37);5-6,13-14,17-20,33-34H,7-12,15-16,21-22H2,1-4H3
InChIKeySAQRUDLLZDVXEN-UHFFFAOYSA-N
XLogP55.05
TPSA447.60 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds84
Heavy Atoms240
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003497.23
LogP ≤ 555.05
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexan-1-ol;2-(6-hydroxy-5,5-dimethylhexyl)-6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]thiopyran-4-one;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexan-1-ol;2-(6-hydroxy-5,5-dimethylhexyl)-6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]thiopyran-4-one;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid?
The IUPAC name of 6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexan-1-ol;2-(6-hydroxy-5,5-dimethylhexyl)-6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]thiopyran-4-one;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid (CID 160781615) is 6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexan-1-ol;2-(6-hydroxy-5,5-dimethylhexyl)-6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]thiopyran-4-one;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexan-1-ol;2-(6-hydroxy-5,5-dimethylhexyl)-6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]thiopyran-4-one;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexan-1-ol;2-(6-hydroxy-5,5-dimethylhexyl)-6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]thiopyran-4-one;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid is CC(C)(CCCCc1cc(=O)cc(-c2ccccc2-c2cc(=O)cc(CCCCC(C)(C)C(=O)O)s2)s1)C(=O)O.CC(C)(CO)CCCCc1cc(=O)cc(-c2ccccc2-c2cc(=O)cc(CCCCC(C)(C)C(=O)O)s2)s1.CC(C)(CO)CCCCc1cc(=O)cc(-c2ccccc2-c2cc(=O)cc(CCCCC(C)(C)CO)s2)s1.CC1(C)C=C(CCCCC(C)(C)C(=O)O)SC(c2ccccc2C2=CC(C)(C)C=C(CCCCC(C)(C)C(=O)O)S2)=C1.CC1(C)C=C(CCCCC(C)(C)CO)SC(c2ccccc2C2=CC(C)(C)C=C(CCCCC(C)(C)C(=O)O)S2)=C1.CC1(C)C=C(CCCCC(C)(C)CO)SC(c2ccccc2C2=CC(C)(C)C=C(CCCCC(C)(C)CO)S2)=C1.
What is the InChIKey of 6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexan-1-ol;2-(6-hydroxy-5,5-dimethylhexyl)-6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]thiopyran-4-one;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid?
The InChIKey is SAQRUDLLZDVXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O4S2.C36H52O3S2.C36H54O2S2.C32H38O6S2.C32H40O5S2.C32H42O4S2/c1-33(2)21-25(15-11-13-19-35(5,6)31(37)38)41-29(23-33)27-17-9-10-18-28(27)30-24-34(3,4)22-26(42-30)16-12-14-20-36(7,8)32(39)40;1-33(2,25-37)19-13-11-15-26-21-34(3,4)23-30(40-26)28-17-9-10-18-29(28)31-24-35(5,6)22-27(41-31)16-12-14-20-36(7,8)32(38)39;1-33(2,25-37)19-13-11-15-27-21-35(5,6)23-31(39-27)29-17-9-10-18-30(29)32-24-36(7,8)22-28(40-32)16-12-14-20-34(3,4)26-38;1-31(2,29(35)36)15-9-7-11-23-17-21(33)19-27(39-23)25-13-5-6-14-26(25)28-20-22(34)18-24(40-28)12-8-10-16-32(3,4)30(37)38;1-31(2,21-33)15-9-7-11-24-17-22(34)19-28(38-24)26-13-5-6-14-27(26)29-20-23(35)18-25(39-29)12-8-10-16-32(3,4)30(36)37;1-31(2,21-33)15-9-7-11-25-17-23(35)19-29(37-25)27-13-5-6-14-28(27)30-20-24(36)18-26(38-30)12-8-10-16-32(3,4)22-34/h9-10,17-18,21-24H,11-16,19-20H2,1-8H3,(H,37,38)(H,39,40);9-10,17-18,21-24,37H,11-16,19-20,25H2,1-8H3,(H,38,39);9-10,17-18,21-24,37-38H,11-16,19-20,25-26H2,1-8H3;5-6,13-14,17-20H,7-12,15-16H2,1-4H3,(H,35,36)(H,37,38);5-6,13-14,17-20,33H,7-12,15-16,21H2,1-4H3,(H,36,37);5-6,13-14,17-20,33-34H,7-12,15-16,21-22H2,1-4H3.
What are the key properties of 6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexan-1-ol;2-(6-hydroxy-5,5-dimethylhexyl)-6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]thiopyran-4-one;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid?
6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexan-1-ol;2-(6-hydroxy-5,5-dimethylhexyl)-6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]thiopyran-4-one;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid has a molecular weight of 3497.23 g/mol, XLogP of 55.05, 84 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexan-1-ol;2-(6-hydroxy-5,5-dimethylhexyl)-6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]thiopyran-4-one;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 160781615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).