(3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one

C37H48O2S3 — CID 11758589

IUPAC(3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one
SMILESCCCCCCCCCCCCC[C@H]1OC(=O)[C@@H](C)[C@@H]1C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C37H48O2S3/c1-3-4-5-6-7-8-9-10-11-12-22-29-34-35(30(2)36(38)39-34)37(40-31-23-16-13-17-24-31,41-32-25-18-14-19-26-32)42-33-27-20-15-21-28-33/h13-21,23-28,30,34-35H,3-12,22,29H2,1-2H3/t30-,34+,35-/m0/s1
InChIKeyFHVWSQQUVGTKHG-PPFXRVHHSA-N
MW620.99 g/mol
LogP11.90
Rot. Bonds19

About (3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one

(3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one (PubChem CID 11758589) has the molecular formula C37H48O2S3 and a molecular weight of 620.99 g/mol. Its IUPAC name is (3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one
PubChem CID11758589
Molecular FormulaC37H48O2S3
Molecular Weight620.99 g/mol
Exact Mass620.28
IUPAC Name(3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one
SMILESCCCCCCCCCCCCC[C@H]1OC(=O)[C@@H](C)[C@@H]1C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C37H48O2S3/c1-3-4-5-6-7-8-9-10-11-12-22-29-34-35(30(2)36(38)39-34)37(40-31-23-16-13-17-24-31,41-32-25-18-14-19-26-32)42-33-27-20-15-21-28-33/h13-21,23-28,30,34-35H,3-12,22,29H2,1-2H3/t30-,34+,35-/m0/s1
InChIKeyFHVWSQQUVGTKHG-PPFXRVHHSA-N
XLogP11.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.99
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580071
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoate
CID 135019282
(12R)-12-methyl-3,3-bis(phenylsulfanyl)-oxacyclotridecan-2-one
CID 21628096
3,3-Difluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium
CID 159715631
(3S,3aS,4R,4aS,8aR,9aS)-3-methyl-4-(phenylsulfanylmethyl)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 10936440
Tert-butyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate
CID 11202409
(3aR,7aS)-3-(phenylsulfanylmethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 12209244
Methyl 3-[bis(phenylsulfanyl)methyl]octanoate
CID 12608732

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one?
The IUPAC name of (3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one (CID 11758589) is (3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one.
What is the SMILES notation for (3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one?
The canonical SMILES for (3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one is CCCCCCCCCCCCC[C@H]1OC(=O)[C@@H](C)[C@@H]1C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of (3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one?
The InChIKey is FHVWSQQUVGTKHG-PPFXRVHHSA-N. The full InChI is InChI=1S/C37H48O2S3/c1-3-4-5-6-7-8-9-10-11-12-22-29-34-35(30(2)36(38)39-34)37(40-31-23-16-13-17-24-31,41-32-25-18-14-19-26-32)42-33-27-20-15-21-28-33/h13-21,23-28,30,34-35H,3-12,22,29H2,1-2H3/t30-,34+,35-/m0/s1.
What are the key properties of (3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one?
(3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one has a molecular weight of 620.99 g/mol, XLogP of 11.90, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one is sourced from PubChem (CID 11758589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).