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

C28H30O2S3 — CID 10051448

IUPAC(4R,5S)-5-pentyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one
SMILESCCCCC[C@@H]1OC(=O)C[C@H]1C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C28H30O2S3/c1-2-3-7-20-26-25(21-27(29)30-26)28(31-22-14-8-4-9-15-22,32-23-16-10-5-11-17-23)33-24-18-12-6-13-19-24/h4-6,8-19,25-26H,2-3,7,20-21H2,1H3/t25-,26+/m1/s1
InChIKeyVTODGMLPBZUNKA-FTJBHMTQSA-N
MW494.75 g/mol
LogP8.53
Rot. Bonds11

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

(4R,5S)-5-pentyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one (PubChem CID 10051448) has the molecular formula C28H30O2S3 and a molecular weight of 494.75 g/mol. Its IUPAC name is (4R,5S)-5-pentyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-5-pentyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one
PubChem CID10051448
Molecular FormulaC28H30O2S3
Molecular Weight494.75 g/mol
Exact Mass494.14
IUPAC Name(4R,5S)-5-pentyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one
SMILESCCCCC[C@@H]1OC(=O)C[C@H]1C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C28H30O2S3/c1-2-3-7-20-26-25(21-27(29)30-26)28(31-22-14-8-4-9-15-22,32-23-16-10-5-11-17-23)33-24-18-12-6-13-19-24/h4-6,8-19,25-26H,2-3,7,20-21H2,1H3/t25-,26+/m1/s1
InChIKeyVTODGMLPBZUNKA-FTJBHMTQSA-N
XLogP8.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.75
LogP ≤ 58.53
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'}

Analyze (4R,5S)-5-pentyl-4-[tris(phenylsulfanyl)methyl]oxolan-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)-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
(3S,4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580775
(3aS,7R,7aR)-7-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 12510756
(12R)-12-methyl-3,3-bis(phenylsulfanyl)-oxacyclotridecan-2-one
CID 21628096
9-[2,2-Bis(phenylsulfanyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394588
(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

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-pentyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one?
The IUPAC name of (4R,5S)-5-pentyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one (CID 10051448) is (4R,5S)-5-pentyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one.
What is the SMILES notation for (4R,5S)-5-pentyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one?
The canonical SMILES for (4R,5S)-5-pentyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one is CCCCC[C@@H]1OC(=O)C[C@H]1C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of (4R,5S)-5-pentyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one?
The InChIKey is VTODGMLPBZUNKA-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H30O2S3/c1-2-3-7-20-26-25(21-27(29)30-26)28(31-22-14-8-4-9-15-22,32-23-16-10-5-11-17-23)33-24-18-12-6-13-19-24/h4-6,8-19,25-26H,2-3,7,20-21H2,1H3/t25-,26+/m1/s1.
What are the key properties of (4R,5S)-5-pentyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one?
(4R,5S)-5-pentyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one has a molecular weight of 494.75 g/mol, XLogP of 8.53, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-pentyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one is sourced from PubChem (CID 10051448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).