(2S)-4-[(13R)-13-[(2R,5R)-5-[5-(6-hexyloxan-2-yl)oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one

C37H64O6 — CID 11342455

IUPAC(2S)-4-[(13R)-13-[(2R,5R)-5-[5-(6-hexyloxan-2-yl)oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCC1CCCC(C2CCC([C@H]3CC[C@H]([C@H](O)CCCCCCCCCCCCC4=C[C@H](C)OC4=O)O3)O2)O1
InChIInChI=1S/C37H64O6/c1-3-4-5-15-19-30-20-17-22-33(41-30)34-25-26-36(43-34)35-24-23-32(42-35)31(38)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)40-37(29)39/h27-28,30-36,38H,3-26H2,1-2H3/t28-,30?,31+,32+,33?,34?,35+,36?/m0/s1
InChIKeyIWOYCFRIFNMRSY-PWPZFVDCSA-N
MW604.91 g/mol
LogP8.90
Rot. Bonds21

About (2S)-4-[(13R)-13-[(2R,5R)-5-[5-(6-hexyloxan-2-yl)oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one

(2S)-4-[(13R)-13-[(2R,5R)-5-[5-(6-hexyloxan-2-yl)oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one (PubChem CID 11342455) has the molecular formula C37H64O6 and a molecular weight of 604.91 g/mol. Its IUPAC name is (2S)-4-[(13R)-13-[(2R,5R)-5-[5-(6-hexyloxan-2-yl)oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(13R)-13-[(2R,5R)-5-[5-(6-hexyloxan-2-yl)oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one
PubChem CID11342455
Molecular FormulaC37H64O6
Molecular Weight604.91 g/mol
Exact Mass604.47
IUPAC Name(2S)-4-[(13R)-13-[(2R,5R)-5-[5-(6-hexyloxan-2-yl)oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCC1CCCC(C2CCC([C@H]3CC[C@H]([C@H](O)CCCCCCCCCCCCC4=C[C@H](C)OC4=O)O3)O2)O1
InChIInChI=1S/C37H64O6/c1-3-4-5-15-19-30-20-17-22-33(41-30)34-25-26-36(43-34)35-24-23-32(42-35)31(38)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)40-37(29)39/h27-28,30-36,38H,3-26H2,1-2H3/t28-,30?,31+,32+,33?,34?,35+,36?/m0/s1
InChIKeyIWOYCFRIFNMRSY-PWPZFVDCSA-N
XLogP8.90
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.91
LogP ≤ 58.90
H-Bond Donors ≤ 51
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 (2S)-4-[(13R)-13-[(2R,5R)-5-[5-(6-hexyloxan-2-yl)oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(13R)-13-[(2R,5R)-5-[5-(6-hexyloxan-2-yl)oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one (CID 11342455) is (2S)-4-[(13R)-13-[(2R,5R)-5-[5-(6-hexyloxan-2-yl)oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(13R)-13-[(2R,5R)-5-[5-(6-hexyloxan-2-yl)oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(13R)-13-[(2R,5R)-5-[5-(6-hexyloxan-2-yl)oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one is CCCCCCC1CCCC(C2CCC([C@H]3CC[C@H]([C@H](O)CCCCCCCCCCCCC4=C[C@H](C)OC4=O)O3)O2)O1.
What is the InChIKey of (2S)-4-[(13R)-13-[(2R,5R)-5-[5-(6-hexyloxan-2-yl)oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one?
The InChIKey is IWOYCFRIFNMRSY-PWPZFVDCSA-N. The full InChI is InChI=1S/C37H64O6/c1-3-4-5-15-19-30-20-17-22-33(41-30)34-25-26-36(43-34)35-24-23-32(42-35)31(38)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)40-37(29)39/h27-28,30-36,38H,3-26H2,1-2H3/t28-,30?,31+,32+,33?,34?,35+,36?/m0/s1.
What are the key properties of (2S)-4-[(13R)-13-[(2R,5R)-5-[5-(6-hexyloxan-2-yl)oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(13R)-13-[(2R,5R)-5-[5-(6-hexyloxan-2-yl)oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one has a molecular weight of 604.91 g/mol, XLogP of 8.90, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(13R)-13-[(2R,5R)-5-[5-(6-hexyloxan-2-yl)oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 11342455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).