6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid

C32H40O5S2 — CID 20633568

IUPAC6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid
SMILESCC(C)(CO)CCCCc1cc(=O)cc(-c2ccccc2-c2cc(=O)cc(CCCCC(C)(C)C(=O)O)s2)s1
InChIInChI=1S/C32H40O5S2/c1-31(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/h5-6,13-14,17-20,33H,7-12,15-16,21H2,1-4H3,(H,36,37)
InChIKeyJJTFSUTZZJWMTM-UHFFFAOYSA-N
MW568.80 g/mol
LogP7.42
Rot. Bonds14

About 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-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid (PubChem CID 20633568) has the molecular formula C32H40O5S2 and a molecular weight of 568.80 g/mol. Its IUPAC name is 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-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid
PubChem CID20633568
Molecular FormulaC32H40O5S2
Molecular Weight568.80 g/mol
Exact Mass568.23
IUPAC Name6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid
SMILESCC(C)(CO)CCCCc1cc(=O)cc(-c2ccccc2-c2cc(=O)cc(CCCCC(C)(C)C(=O)O)s2)s1
InChIInChI=1S/C32H40O5S2/c1-31(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/h5-6,13-14,17-20,33H,7-12,15-16,21H2,1-4H3,(H,36,37)
InChIKeyJJTFSUTZZJWMTM-UHFFFAOYSA-N
XLogP7.42
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid (CID 20633568) is 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-(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-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid is CC(C)(CO)CCCCc1cc(=O)cc(-c2ccccc2-c2cc(=O)cc(CCCCC(C)(C)C(=O)O)s2)s1.
What is the InChIKey of 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 JJTFSUTZZJWMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O5S2/c1-31(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/h5-6,13-14,17-20,33H,7-12,15-16,21H2,1-4H3,(H,36,37).
What are the key properties of 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-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid has a molecular weight of 568.80 g/mol, XLogP of 7.42, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 20633568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).