(5S)-5-methyl-3-[13-(oxan-2-yloxy)tridecyl]-3-phenylsulfanyloxolan-2-one

C29H46O4S — CID 10885472

IUPAC(5S)-5-methyl-3-[13-(oxan-2-yloxy)tridecyl]-3-phenylsulfanyloxolan-2-one
SMILESC[C@H]1CC(CCCCCCCCCCCCCOC2CCCCO2)(Sc2ccccc2)C(=O)O1
InChIInChI=1S/C29H46O4S/c1-25-24-29(28(30)33-25,34-26-18-12-11-13-19-26)21-15-9-7-5-3-2-4-6-8-10-16-22-31-27-20-14-17-23-32-27/h11-13,18-19,25,27H,2-10,14-17,20-24H2,1H3/t25-,27?,29?/m0/s1
InChIKeyCYMNVSSCGBOUCQ-DAWPASITSA-N
MW490.75 g/mol
LogP8.08
Rot. Bonds17

About (5S)-5-methyl-3-[13-(oxan-2-yloxy)tridecyl]-3-phenylsulfanyloxolan-2-one

(5S)-5-methyl-3-[13-(oxan-2-yloxy)tridecyl]-3-phenylsulfanyloxolan-2-one (PubChem CID 10885472) has the molecular formula C29H46O4S and a molecular weight of 490.75 g/mol. Its IUPAC name is (5S)-5-methyl-3-[13-(oxan-2-yloxy)tridecyl]-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(5S)-5-methyl-3-[13-(oxan-2-yloxy)tridecyl]-3-phenylsulfanyloxolan-2-one
PubChem CID10885472
Molecular FormulaC29H46O4S
Molecular Weight490.75 g/mol
Exact Mass490.31
IUPAC Name(5S)-5-methyl-3-[13-(oxan-2-yloxy)tridecyl]-3-phenylsulfanyloxolan-2-one
SMILESC[C@H]1CC(CCCCCCCCCCCCCOC2CCCCO2)(Sc2ccccc2)C(=O)O1
InChIInChI=1S/C29H46O4S/c1-25-24-29(28(30)33-25,34-26-18-12-11-13-19-26)21-15-9-7-5-3-2-4-6-8-10-16-22-31-27-20-14-17-23-32-27/h11-13,18-19,25,27H,2-10,14-17,20-24H2,1H3/t25-,27?,29?/m0/s1
InChIKeyCYMNVSSCGBOUCQ-DAWPASITSA-N
XLogP8.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.75
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-5-methyl-3-[13-(oxan-2-yloxy)tridecyl]-3-phenylsulfanyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one
CID 44580282
(3R,5S)-3-[(E)-9-iodonon-8-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 15705127
(3R,5S)-3-[(18R,19R)-19-(methoxymethoxy)-18-(oxan-2-yloxy)tritriacont-9-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 134977546
methyl 2-[(2R,3R,4S)-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10319968
methyl 2-[(2R,3R,4S)-2-hexyl-3-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10384184
methyl 2-[(2S,3S,4R)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10572613
methyl 2-[(1S,2R,5R)-3-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-2-yl]acetate
CID 10990423
methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 14928531
methyl (2E,4S)-7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylate
CID 14182666
Ethyl 2-[4-[4-(oxan-2-yloxy)butyl]phenyl]sulfanyl-3-oxohexanoate
CID 17998269

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-3-[13-(oxan-2-yloxy)tridecyl]-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (5S)-5-methyl-3-[13-(oxan-2-yloxy)tridecyl]-3-phenylsulfanyloxolan-2-one (CID 10885472) is (5S)-5-methyl-3-[13-(oxan-2-yloxy)tridecyl]-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (5S)-5-methyl-3-[13-(oxan-2-yloxy)tridecyl]-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (5S)-5-methyl-3-[13-(oxan-2-yloxy)tridecyl]-3-phenylsulfanyloxolan-2-one is C[C@H]1CC(CCCCCCCCCCCCCOC2CCCCO2)(Sc2ccccc2)C(=O)O1.
What is the InChIKey of (5S)-5-methyl-3-[13-(oxan-2-yloxy)tridecyl]-3-phenylsulfanyloxolan-2-one?
The InChIKey is CYMNVSSCGBOUCQ-DAWPASITSA-N. The full InChI is InChI=1S/C29H46O4S/c1-25-24-29(28(30)33-25,34-26-18-12-11-13-19-26)21-15-9-7-5-3-2-4-6-8-10-16-22-31-27-20-14-17-23-32-27/h11-13,18-19,25,27H,2-10,14-17,20-24H2,1H3/t25-,27?,29?/m0/s1.
What are the key properties of (5S)-5-methyl-3-[13-(oxan-2-yloxy)tridecyl]-3-phenylsulfanyloxolan-2-one?
(5S)-5-methyl-3-[13-(oxan-2-yloxy)tridecyl]-3-phenylsulfanyloxolan-2-one has a molecular weight of 490.75 g/mol, XLogP of 8.08, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-3-[13-(oxan-2-yloxy)tridecyl]-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 10885472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).