(1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-methylsulfanyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane

C28H48OS — CID 170426806

About (1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-methylsulfanyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane

(1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-methylsulfanyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane (PubChem CID 170426806) has the molecular formula C28H48OS and a molecular weight of 432.76 g/mol. Its IUPAC name is (1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-methylsulfanyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane.

Molecular Properties

• Compound Name: (1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-methylsulfanyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane
• PubChem CID: 170426806
• Molecular Formula: C28H48OS
• Molecular Weight: 432.76 g/mol
• Exact Mass: 432.34
• IUPAC Name: (1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-methylsulfanyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane
• SMILES: CSC1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)CCCC(C)C)CC[C@H]4[C@@H]3CC3OC32C1
• InChI: InChI=1S/C28H48OS/c1-18(2)8-7-9-19(3)22-10-11-23-21-16-25-28(29-25)17-20(30-6)12-15-27(28,5)24(21)13-14-26(22,23)4/h18-25H,7-17H2,1-6H3/t19?,20?,21-,22+,23-,24-,25?,26+,27+,28?/m0/s1
• InChIKey: WIAGVKFFBIQAKW-LSVQFMPESA-N
• XLogP: 7.97
• TPSA: 12.53 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.76
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-methylsulfanyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane?

The IUPAC name of (1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-methylsulfanyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane (CID 170426806) is (1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-methylsulfanyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane.

What is the SMILES notation for (1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-methylsulfanyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane?

The canonical SMILES for (1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-methylsulfanyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane is CSC1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)CCCC(C)C)CC[C@H]4[C@@H]3CC3OC32C1.

What is the InChIKey of (1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-methylsulfanyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane?

The InChIKey is WIAGVKFFBIQAKW-LSVQFMPESA-N. The full InChI is InChI=1S/C28H48OS/c1-18(2)8-7-9-19(3)22-10-11-23-21-16-25-28(29-25)17-20(30-6)12-15-27(28,5)24(21)13-14-26(22,23)4/h18-25H,7-17H2,1-6H3/t19?,20?,21-,22+,23-,24-,25?,26+,27+,28?/m0/s1.

What are the key properties of (1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-methylsulfanyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane?

(1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-methylsulfanyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane has a molecular weight of 432.76 g/mol, XLogP of 7.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-methylsulfanyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane is sourced from PubChem (CID 170426806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).