(5S,6R,10S,11S,13R)-6,10-dimethyl-14-(methylsulfinylmethyl)tetracyclo[11.1.1.02,11.05,10]pentadec-1-ene-6-carboxylic acid

C20H30O3S — CID 71196223

IUPAC(5S,6R,10S,11S,13R)-6,10-dimethyl-14-(methylsulfinylmethyl)tetracyclo[11.1.1.02,11.05,10]pentadec-1-ene-6-carboxylic acid
SMILESCS(=O)CC1C2=C3CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C20H30O3S/c1-19-7-4-8-20(2,18(21)22)17(19)6-5-13-14-9-12(10-16(13)19)15(14)11-24(3)23/h12,15-17H,4-11H2,1-3H3,(H,21,22)/t12-,15?,16+,17-,19-,20+,24?/m0/s1
InChIKeyDHRHLHIFYKSNEC-WNUNRFJXSA-N
MW350.52 g/mol
LogP4.01
Rot. Bonds3

About (5S,6R,10S,11S,13R)-6,10-dimethyl-14-(methylsulfinylmethyl)tetracyclo[11.1.1.02,11.05,10]pentadec-1-ene-6-carboxylic acid

(5S,6R,10S,11S,13R)-6,10-dimethyl-14-(methylsulfinylmethyl)tetracyclo[11.1.1.02,11.05,10]pentadec-1-ene-6-carboxylic acid (PubChem CID 71196223) has the molecular formula C20H30O3S and a molecular weight of 350.52 g/mol. Its IUPAC name is (5S,6R,10S,11S,13R)-6,10-dimethyl-14-(methylsulfinylmethyl)tetracyclo[11.1.1.02,11.05,10]pentadec-1-ene-6-carboxylic acid.

Molecular Properties

Compound Name(5S,6R,10S,11S,13R)-6,10-dimethyl-14-(methylsulfinylmethyl)tetracyclo[11.1.1.02,11.05,10]pentadec-1-ene-6-carboxylic acid
PubChem CID71196223
Molecular FormulaC20H30O3S
Molecular Weight350.52 g/mol
Exact Mass350.19
IUPAC Name(5S,6R,10S,11S,13R)-6,10-dimethyl-14-(methylsulfinylmethyl)tetracyclo[11.1.1.02,11.05,10]pentadec-1-ene-6-carboxylic acid
SMILESCS(=O)CC1C2=C3CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C20H30O3S/c1-19-7-4-8-20(2,18(21)22)17(19)6-5-13-14-9-12(10-16(13)19)15(14)11-24(3)23/h12,15-17H,4-11H2,1-3H3,(H,21,22)/t12-,15?,16+,17-,19-,20+,24?/m0/s1
InChIKeyDHRHLHIFYKSNEC-WNUNRFJXSA-N
XLogP4.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.52
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,6R,10S,11S,13R)-6,10-dimethyl-14-(methylsulfinylmethyl)tetracyclo[11.1.1.02,11.05,10]pentadec-1-ene-6-carboxylic acid?
The IUPAC name of (5S,6R,10S,11S,13R)-6,10-dimethyl-14-(methylsulfinylmethyl)tetracyclo[11.1.1.02,11.05,10]pentadec-1-ene-6-carboxylic acid (CID 71196223) is (5S,6R,10S,11S,13R)-6,10-dimethyl-14-(methylsulfinylmethyl)tetracyclo[11.1.1.02,11.05,10]pentadec-1-ene-6-carboxylic acid.
What is the SMILES notation for (5S,6R,10S,11S,13R)-6,10-dimethyl-14-(methylsulfinylmethyl)tetracyclo[11.1.1.02,11.05,10]pentadec-1-ene-6-carboxylic acid?
The canonical SMILES for (5S,6R,10S,11S,13R)-6,10-dimethyl-14-(methylsulfinylmethyl)tetracyclo[11.1.1.02,11.05,10]pentadec-1-ene-6-carboxylic acid is CS(=O)CC1C2=C3CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]3C[C@@H]1C2.
What is the InChIKey of (5S,6R,10S,11S,13R)-6,10-dimethyl-14-(methylsulfinylmethyl)tetracyclo[11.1.1.02,11.05,10]pentadec-1-ene-6-carboxylic acid?
The InChIKey is DHRHLHIFYKSNEC-WNUNRFJXSA-N. The full InChI is InChI=1S/C20H30O3S/c1-19-7-4-8-20(2,18(21)22)17(19)6-5-13-14-9-12(10-16(13)19)15(14)11-24(3)23/h12,15-17H,4-11H2,1-3H3,(H,21,22)/t12-,15?,16+,17-,19-,20+,24?/m0/s1.
What are the key properties of (5S,6R,10S,11S,13R)-6,10-dimethyl-14-(methylsulfinylmethyl)tetracyclo[11.1.1.02,11.05,10]pentadec-1-ene-6-carboxylic acid?
(5S,6R,10S,11S,13R)-6,10-dimethyl-14-(methylsulfinylmethyl)tetracyclo[11.1.1.02,11.05,10]pentadec-1-ene-6-carboxylic acid has a molecular weight of 350.52 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,10S,11S,13R)-6,10-dimethyl-14-(methylsulfinylmethyl)tetracyclo[11.1.1.02,11.05,10]pentadec-1-ene-6-carboxylic acid is sourced from PubChem (CID 71196223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).