(4S,5S)-4-(hydroxymethyl)-5-pentyl-3-(phenylsulfanylmethyl)oxolan-2-one

C17H24O3S — CID 11781812

IUPAC(4S,5S)-4-(hydroxymethyl)-5-pentyl-3-(phenylsulfanylmethyl)oxolan-2-one
SMILESCCCCC[C@@H]1OC(=O)C(CSc2ccccc2)[C@H]1CO
InChIInChI=1S/C17H24O3S/c1-2-3-5-10-16-14(11-18)15(17(19)20-16)12-21-13-8-6-4-7-9-13/h4,6-9,14-16,18H,2-3,5,10-12H2,1H3/t14-,15?,16+/m1/s1
InChIKeyCMLHISQJJKKXJC-TUOGLVOQSA-N
MW308.44 g/mol
LogP3.51
Rot. Bonds8

About (4S,5S)-4-(hydroxymethyl)-5-pentyl-3-(phenylsulfanylmethyl)oxolan-2-one

(4S,5S)-4-(hydroxymethyl)-5-pentyl-3-(phenylsulfanylmethyl)oxolan-2-one (PubChem CID 11781812) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is (4S,5S)-4-(hydroxymethyl)-5-pentyl-3-(phenylsulfanylmethyl)oxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-4-(hydroxymethyl)-5-pentyl-3-(phenylsulfanylmethyl)oxolan-2-one
PubChem CID11781812
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name(4S,5S)-4-(hydroxymethyl)-5-pentyl-3-(phenylsulfanylmethyl)oxolan-2-one
SMILESCCCCC[C@@H]1OC(=O)C(CSc2ccccc2)[C@H]1CO
InChIInChI=1S/C17H24O3S/c1-2-3-5-10-16-14(11-18)15(17(19)20-16)12-21-13-8-6-4-7-9-13/h4,6-9,14-16,18H,2-3,5,10-12H2,1H3/t14-,15?,16+/m1/s1
InChIKeyCMLHISQJJKKXJC-TUOGLVOQSA-N
XLogP3.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[3,5-Dihydroxy-2-(3-hydroxy-4-phenylsulfanyl-butyl)-cyclopentyl]-heptanoic acid
CID 10251023
(Z)-7-[3-(phenylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 44387118
methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 35027935
methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 11174418
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 11394036
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580072
(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 44580111

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(hydroxymethyl)-5-pentyl-3-(phenylsulfanylmethyl)oxolan-2-one?
The IUPAC name of (4S,5S)-4-(hydroxymethyl)-5-pentyl-3-(phenylsulfanylmethyl)oxolan-2-one (CID 11781812) is (4S,5S)-4-(hydroxymethyl)-5-pentyl-3-(phenylsulfanylmethyl)oxolan-2-one.
What is the SMILES notation for (4S,5S)-4-(hydroxymethyl)-5-pentyl-3-(phenylsulfanylmethyl)oxolan-2-one?
The canonical SMILES for (4S,5S)-4-(hydroxymethyl)-5-pentyl-3-(phenylsulfanylmethyl)oxolan-2-one is CCCCC[C@@H]1OC(=O)C(CSc2ccccc2)[C@H]1CO.
What is the InChIKey of (4S,5S)-4-(hydroxymethyl)-5-pentyl-3-(phenylsulfanylmethyl)oxolan-2-one?
The InChIKey is CMLHISQJJKKXJC-TUOGLVOQSA-N. The full InChI is InChI=1S/C17H24O3S/c1-2-3-5-10-16-14(11-18)15(17(19)20-16)12-21-13-8-6-4-7-9-13/h4,6-9,14-16,18H,2-3,5,10-12H2,1H3/t14-,15?,16+/m1/s1.
What are the key properties of (4S,5S)-4-(hydroxymethyl)-5-pentyl-3-(phenylsulfanylmethyl)oxolan-2-one?
(4S,5S)-4-(hydroxymethyl)-5-pentyl-3-(phenylsulfanylmethyl)oxolan-2-one has a molecular weight of 308.44 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(hydroxymethyl)-5-pentyl-3-(phenylsulfanylmethyl)oxolan-2-one is sourced from PubChem (CID 11781812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).