(5S)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one

C39H66O5S — CID 10054992

IUPAC(5S)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESCCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H]([C@@H](O)CCCCCCCCCCCCC2(Sc3ccccc3)C[C@H](C)OC2=O)O1
InChIInChI=1S/C39H66O5S/c1-3-4-5-6-7-12-15-21-26-34(40)36-28-29-37(44-36)35(41)27-22-16-13-10-8-9-11-14-17-23-30-39(31-32(2)43-38(39)42)45-33-24-19-18-20-25-33/h18-20,24-25,32,34-37,40-41H,3-17,21-23,26-31H2,1-2H3/t32-,34+,35-,36+,37-,39?/m0/s1
InChIKeySPQUXEVQKHDQRQ-BYUMRKFQSA-N
MW647.02 g/mol
LogP10.33
Rot. Bonds26

About (5S)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one

(5S)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one (PubChem CID 10054992) has the molecular formula C39H66O5S and a molecular weight of 647.02 g/mol. Its IUPAC name is (5S)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(5S)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
PubChem CID10054992
Molecular FormulaC39H66O5S
Molecular Weight647.02 g/mol
Exact Mass646.46
IUPAC Name(5S)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESCCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H]([C@@H](O)CCCCCCCCCCCCC2(Sc3ccccc3)C[C@H](C)OC2=O)O1
InChIInChI=1S/C39H66O5S/c1-3-4-5-6-7-12-15-21-26-34(40)36-28-29-37(44-36)35(41)27-22-16-13-10-8-9-11-14-17-23-30-39(31-32(2)43-38(39)42)45-33-24-19-18-20-25-33/h18-20,24-25,32,34-37,40-41H,3-17,21-23,26-31H2,1-2H3/t32-,34+,35-,36+,37-,39?/m0/s1
InChIKeySPQUXEVQKHDQRQ-BYUMRKFQSA-N
XLogP10.33
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.02
LogP ≤ 510.33
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 (5S)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (5S)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one (CID 10054992) is (5S)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (5S)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (5S)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one is CCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H]([C@@H](O)CCCCCCCCCCCCC2(Sc3ccccc3)C[C@H](C)OC2=O)O1.
What is the InChIKey of (5S)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The InChIKey is SPQUXEVQKHDQRQ-BYUMRKFQSA-N. The full InChI is InChI=1S/C39H66O5S/c1-3-4-5-6-7-12-15-21-26-34(40)36-28-29-37(44-36)35(41)27-22-16-13-10-8-9-11-14-17-23-30-39(31-32(2)43-38(39)42)45-33-24-19-18-20-25-33/h18-20,24-25,32,34-37,40-41H,3-17,21-23,26-31H2,1-2H3/t32-,34+,35-,36+,37-,39?/m0/s1.
What are the key properties of (5S)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
(5S)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 647.02 g/mol, XLogP of 10.33, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 10054992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).