(4R,5S)-5-(5-methyl-2-propan-2-ylcyclohexyl)-4-[tris(methylsulfanyl)methyl]oxolan-2-one

C18H32O2S3 — CID 100916522

IUPAC(4R,5S)-5-(5-methyl-2-propan-2-ylcyclohexyl)-4-[tris(methylsulfanyl)methyl]oxolan-2-one
SMILESCSC(SC)(SC)[C@@H]1CC(=O)O[C@H]1C1CC(C)CCC1C(C)C
InChIInChI=1S/C18H32O2S3/c1-11(2)13-8-7-12(3)9-14(13)17-15(10-16(19)20-17)18(21-4,22-5)23-6/h11-15,17H,7-10H2,1-6H3/t12?,13?,14?,15-,17+/m1/s1
InChIKeyNMBCESKYEXWUFE-MZXZOCNJSA-N
MW376.65 g/mol
LogP5.37
Rot. Bonds6

About (4R,5S)-5-(5-methyl-2-propan-2-ylcyclohexyl)-4-[tris(methylsulfanyl)methyl]oxolan-2-one

(4R,5S)-5-(5-methyl-2-propan-2-ylcyclohexyl)-4-[tris(methylsulfanyl)methyl]oxolan-2-one (PubChem CID 100916522) has the molecular formula C18H32O2S3 and a molecular weight of 376.65 g/mol. Its IUPAC name is (4R,5S)-5-(5-methyl-2-propan-2-ylcyclohexyl)-4-[tris(methylsulfanyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-5-(5-methyl-2-propan-2-ylcyclohexyl)-4-[tris(methylsulfanyl)methyl]oxolan-2-one
PubChem CID100916522
Molecular FormulaC18H32O2S3
Molecular Weight376.65 g/mol
Exact Mass376.16
IUPAC Name(4R,5S)-5-(5-methyl-2-propan-2-ylcyclohexyl)-4-[tris(methylsulfanyl)methyl]oxolan-2-one
SMILESCSC(SC)(SC)[C@@H]1CC(=O)O[C@H]1C1CC(C)CCC1C(C)C
InChIInChI=1S/C18H32O2S3/c1-11(2)13-8-7-12(3)9-14(13)17-15(10-16(19)20-17)18(21-4,22-5)23-6/h11-15,17H,7-10H2,1-6H3/t12?,13?,14?,15-,17+/m1/s1
InChIKeyNMBCESKYEXWUFE-MZXZOCNJSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.65
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(5-methyl-2-propan-2-ylcyclohexyl)-4-[tris(methylsulfanyl)methyl]oxolan-2-one?
The IUPAC name of (4R,5S)-5-(5-methyl-2-propan-2-ylcyclohexyl)-4-[tris(methylsulfanyl)methyl]oxolan-2-one (CID 100916522) is (4R,5S)-5-(5-methyl-2-propan-2-ylcyclohexyl)-4-[tris(methylsulfanyl)methyl]oxolan-2-one.
What is the SMILES notation for (4R,5S)-5-(5-methyl-2-propan-2-ylcyclohexyl)-4-[tris(methylsulfanyl)methyl]oxolan-2-one?
The canonical SMILES for (4R,5S)-5-(5-methyl-2-propan-2-ylcyclohexyl)-4-[tris(methylsulfanyl)methyl]oxolan-2-one is CSC(SC)(SC)[C@@H]1CC(=O)O[C@H]1C1CC(C)CCC1C(C)C.
What is the InChIKey of (4R,5S)-5-(5-methyl-2-propan-2-ylcyclohexyl)-4-[tris(methylsulfanyl)methyl]oxolan-2-one?
The InChIKey is NMBCESKYEXWUFE-MZXZOCNJSA-N. The full InChI is InChI=1S/C18H32O2S3/c1-11(2)13-8-7-12(3)9-14(13)17-15(10-16(19)20-17)18(21-4,22-5)23-6/h11-15,17H,7-10H2,1-6H3/t12?,13?,14?,15-,17+/m1/s1.
What are the key properties of (4R,5S)-5-(5-methyl-2-propan-2-ylcyclohexyl)-4-[tris(methylsulfanyl)methyl]oxolan-2-one?
(4R,5S)-5-(5-methyl-2-propan-2-ylcyclohexyl)-4-[tris(methylsulfanyl)methyl]oxolan-2-one has a molecular weight of 376.65 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(5-methyl-2-propan-2-ylcyclohexyl)-4-[tris(methylsulfanyl)methyl]oxolan-2-one is sourced from PubChem (CID 100916522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).