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

C36H46O2S3 — CID 10483825

IUPAC(4S,5R)-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one
SMILESCCCCCCCCCCCCC[C@H]1OC(=O)C[C@@H]1C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C36H46O2S3/c1-2-3-4-5-6-7-8-9-10-11-21-28-34-33(29-35(37)38-34)36(39-30-22-15-12-16-23-30,40-31-24-17-13-18-25-31)41-32-26-19-14-20-27-32/h12-20,22-27,33-34H,2-11,21,28-29H2,1H3/t33-,34+/m0/s1
InChIKeyLKEARRHZKJHHEV-SZAHLOSFSA-N
MW606.96 g/mol
LogP11.65
Rot. Bonds19

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

(4S,5R)-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one (PubChem CID 10483825) has the molecular formula C36H46O2S3 and a molecular weight of 606.96 g/mol. Its IUPAC name is (4S,5R)-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one
PubChem CID10483825
Molecular FormulaC36H46O2S3
Molecular Weight606.96 g/mol
Exact Mass606.27
IUPAC Name(4S,5R)-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one
SMILESCCCCCCCCCCCCC[C@H]1OC(=O)C[C@@H]1C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C36H46O2S3/c1-2-3-4-5-6-7-8-9-10-11-21-28-34-33(29-35(37)38-34)36(39-30-22-15-12-16-23-30,40-31-24-17-13-18-25-31)41-32-26-19-14-20-27-32/h12-20,22-27,33-34H,2-11,21,28-29H2,1H3/t33-,34+/m0/s1
InChIKeyLKEARRHZKJHHEV-SZAHLOSFSA-N
XLogP11.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.96
LogP ≤ 511.65
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)-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)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580775
(12R)-12-methyl-3,3-bis(phenylsulfanyl)-oxacyclotridecan-2-one
CID 21628096
1,1,1,3,3-Pentafluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium
CID 157152627
3,3-Difluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium
CID 159715631
5,5,6,6-Tetrafluoroheptyl cyclohexanecarboxylate;triphenylsulfanium
CID 160443533
(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
Ethyl 3-phenyl-3,3-bis(phenylsulfanyl)propanoate
CID 12638041

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one?
The IUPAC name of (4S,5R)-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one (CID 10483825) is (4S,5R)-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one.
What is the SMILES notation for (4S,5R)-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one?
The canonical SMILES for (4S,5R)-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one is CCCCCCCCCCCCC[C@H]1OC(=O)C[C@@H]1C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of (4S,5R)-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one?
The InChIKey is LKEARRHZKJHHEV-SZAHLOSFSA-N. The full InChI is InChI=1S/C36H46O2S3/c1-2-3-4-5-6-7-8-9-10-11-21-28-34-33(29-35(37)38-34)36(39-30-22-15-12-16-23-30,40-31-24-17-13-18-25-31)41-32-26-19-14-20-27-32/h12-20,22-27,33-34H,2-11,21,28-29H2,1H3/t33-,34+/m0/s1.
What are the key properties of (4S,5R)-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one?
(4S,5R)-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one has a molecular weight of 606.96 g/mol, XLogP of 11.65, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one is sourced from PubChem (CID 10483825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).