2-[(2R,3R,4S)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid

C20H28O4S — CID 10570802

IUPAC2-[(2R,3R,4S)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid
SMILESCCCCCCCC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1CC(=O)O
InChIInChI=1S/C20H28O4S/c1-2-3-4-5-6-10-13-17-16(14-18(21)22)19(20(23)24-17)25-15-11-8-7-9-12-15/h7-9,11-12,16-17,19H,2-6,10,13-14H2,1H3,(H,21,22)/t16-,17-,19+/m1/s1
InChIKeyQPOAXLQCIVFKQM-LMMKCTJWSA-N
MW364.51 g/mol
LogP4.91
Rot. Bonds11

About 2-[(2R,3R,4S)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid

2-[(2R,3R,4S)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid (PubChem CID 10570802) has the molecular formula C20H28O4S and a molecular weight of 364.51 g/mol. Its IUPAC name is 2-[(2R,3R,4S)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,4S)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid
PubChem CID10570802
Molecular FormulaC20H28O4S
Molecular Weight364.51 g/mol
Exact Mass364.17
IUPAC Name2-[(2R,3R,4S)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid
SMILESCCCCCCCC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1CC(=O)O
InChIInChI=1S/C20H28O4S/c1-2-3-4-5-6-10-13-17-16(14-18(21)22)19(20(23)24-17)25-15-11-8-7-9-12-15/h7-9,11-12,16-17,19H,2-6,10,13-14H2,1H3,(H,21,22)/t16-,17-,19+/m1/s1
InChIKeyQPOAXLQCIVFKQM-LMMKCTJWSA-N
XLogP4.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 54.91
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

(3S,4R,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one
CID 25032961
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 44580281
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)-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
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 44580243

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid?
The IUPAC name of 2-[(2R,3R,4S)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid (CID 10570802) is 2-[(2R,3R,4S)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,4S)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R,4S)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid is CCCCCCCC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(2R,3R,4S)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid?
The InChIKey is QPOAXLQCIVFKQM-LMMKCTJWSA-N. The full InChI is InChI=1S/C20H28O4S/c1-2-3-4-5-6-10-13-17-16(14-18(21)22)19(20(23)24-17)25-15-11-8-7-9-12-15/h7-9,11-12,16-17,19H,2-6,10,13-14H2,1H3,(H,21,22)/t16-,17-,19+/m1/s1.
What are the key properties of 2-[(2R,3R,4S)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid?
2-[(2R,3R,4S)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid has a molecular weight of 364.51 g/mol, XLogP of 4.91, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid is sourced from PubChem (CID 10570802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).