(3R,4R,5R)-4-[(1S)-1,2-dihydroxyethyl]-3-methyl-3-phenylsulfanyl-5-tridecyloxolan-2-one

C26H42O4S — CID 10527574

IUPAC(3R,4R,5R)-4-[(1S)-1,2-dihydroxyethyl]-3-methyl-3-phenylsulfanyl-5-tridecyloxolan-2-one
SMILESCCCCCCCCCCCCC[C@H]1OC(=O)[C@](C)(Sc2ccccc2)[C@@H]1[C@H](O)CO
InChIInChI=1S/C26H42O4S/c1-3-4-5-6-7-8-9-10-11-12-16-19-23-24(22(28)20-27)26(2,25(29)30-23)31-21-17-14-13-15-18-21/h13-15,17-18,22-24,27-28H,3-12,16,19-20H2,1-2H3/t22-,23-,24-,26-/m1/s1
InChIKeyIVUYBUBQHNPZJW-PMHJDTQVSA-N
MW450.69 g/mol
LogP6.13
Rot. Bonds16

About (3R,4R,5R)-4-[(1S)-1,2-dihydroxyethyl]-3-methyl-3-phenylsulfanyl-5-tridecyloxolan-2-one

(3R,4R,5R)-4-[(1S)-1,2-dihydroxyethyl]-3-methyl-3-phenylsulfanyl-5-tridecyloxolan-2-one (PubChem CID 10527574) has the molecular formula C26H42O4S and a molecular weight of 450.69 g/mol. Its IUPAC name is (3R,4R,5R)-4-[(1S)-1,2-dihydroxyethyl]-3-methyl-3-phenylsulfanyl-5-tridecyloxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5R)-4-[(1S)-1,2-dihydroxyethyl]-3-methyl-3-phenylsulfanyl-5-tridecyloxolan-2-one
PubChem CID10527574
Molecular FormulaC26H42O4S
Molecular Weight450.69 g/mol
Exact Mass450.28
IUPAC Name(3R,4R,5R)-4-[(1S)-1,2-dihydroxyethyl]-3-methyl-3-phenylsulfanyl-5-tridecyloxolan-2-one
SMILESCCCCCCCCCCCCC[C@H]1OC(=O)[C@](C)(Sc2ccccc2)[C@@H]1[C@H](O)CO
InChIInChI=1S/C26H42O4S/c1-3-4-5-6-7-8-9-10-11-12-16-19-23-24(22(28)20-27)26(2,25(29)30-23)31-21-17-14-13-15-18-21/h13-15,17-18,22-24,27-28H,3-12,16,19-20H2,1-2H3/t22-,23-,24-,26-/m1/s1
InChIKeyIVUYBUBQHNPZJW-PMHJDTQVSA-N
XLogP6.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.69
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (3R,4R,5R)-4-[(1S)-1,2-dihydroxyethyl]-3-methyl-3-phenylsulfanyl-5-tridecyloxolan-2-one?
The IUPAC name of (3R,4R,5R)-4-[(1S)-1,2-dihydroxyethyl]-3-methyl-3-phenylsulfanyl-5-tridecyloxolan-2-one (CID 10527574) is (3R,4R,5R)-4-[(1S)-1,2-dihydroxyethyl]-3-methyl-3-phenylsulfanyl-5-tridecyloxolan-2-one.
What is the SMILES notation for (3R,4R,5R)-4-[(1S)-1,2-dihydroxyethyl]-3-methyl-3-phenylsulfanyl-5-tridecyloxolan-2-one?
The canonical SMILES for (3R,4R,5R)-4-[(1S)-1,2-dihydroxyethyl]-3-methyl-3-phenylsulfanyl-5-tridecyloxolan-2-one is CCCCCCCCCCCCC[C@H]1OC(=O)[C@](C)(Sc2ccccc2)[C@@H]1[C@H](O)CO.
What is the InChIKey of (3R,4R,5R)-4-[(1S)-1,2-dihydroxyethyl]-3-methyl-3-phenylsulfanyl-5-tridecyloxolan-2-one?
The InChIKey is IVUYBUBQHNPZJW-PMHJDTQVSA-N. The full InChI is InChI=1S/C26H42O4S/c1-3-4-5-6-7-8-9-10-11-12-16-19-23-24(22(28)20-27)26(2,25(29)30-23)31-21-17-14-13-15-18-21/h13-15,17-18,22-24,27-28H,3-12,16,19-20H2,1-2H3/t22-,23-,24-,26-/m1/s1.
What are the key properties of (3R,4R,5R)-4-[(1S)-1,2-dihydroxyethyl]-3-methyl-3-phenylsulfanyl-5-tridecyloxolan-2-one?
(3R,4R,5R)-4-[(1S)-1,2-dihydroxyethyl]-3-methyl-3-phenylsulfanyl-5-tridecyloxolan-2-one has a molecular weight of 450.69 g/mol, XLogP of 6.13, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-4-[(1S)-1,2-dihydroxyethyl]-3-methyl-3-phenylsulfanyl-5-tridecyloxolan-2-one is sourced from PubChem (CID 10527574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).