(1S,2R,5S,9S,12S)-14-methyl-12-phenylsulfanyltetracyclo[7.6.0.01,5.02,12]pentadec-13-en-8-one

C22H26OS — CID 11823967

IUPAC(1S,2R,5S,9S,12S)-14-methyl-12-phenylsulfanyltetracyclo[7.6.0.01,5.02,12]pentadec-13-en-8-one
SMILESCC1=C[C@@]2(Sc3ccccc3)CC[C@@H]3C(=O)CC[C@@H]4CC[C@@H]2[C@@]43C1
InChIInChI=1S/C22H26OS/c1-15-13-21(24-17-5-3-2-4-6-17)12-11-18-19(23)9-7-16-8-10-20(21)22(16,18)14-15/h2-6,13,16,18,20H,7-12,14H2,1H3/t16-,18-,20+,21+,22+/m1/s1
InChIKeyJMHKUOSRZPDTGH-GKADJBRLSA-N
MW338.52 g/mol
LogP5.65
Rot. Bonds2

About (1S,2R,5S,9S,12S)-14-methyl-12-phenylsulfanyltetracyclo[7.6.0.01,5.02,12]pentadec-13-en-8-one

(1S,2R,5S,9S,12S)-14-methyl-12-phenylsulfanyltetracyclo[7.6.0.01,5.02,12]pentadec-13-en-8-one (PubChem CID 11823967) has the molecular formula C22H26OS and a molecular weight of 338.52 g/mol. Its IUPAC name is (1S,2R,5S,9S,12S)-14-methyl-12-phenylsulfanyltetracyclo[7.6.0.01,5.02,12]pentadec-13-en-8-one.

Molecular Properties

Compound Name(1S,2R,5S,9S,12S)-14-methyl-12-phenylsulfanyltetracyclo[7.6.0.01,5.02,12]pentadec-13-en-8-one
PubChem CID11823967
Molecular FormulaC22H26OS
Molecular Weight338.52 g/mol
Exact Mass338.17
IUPAC Name(1S,2R,5S,9S,12S)-14-methyl-12-phenylsulfanyltetracyclo[7.6.0.01,5.02,12]pentadec-13-en-8-one
SMILESCC1=C[C@@]2(Sc3ccccc3)CC[C@@H]3C(=O)CC[C@@H]4CC[C@@H]2[C@@]43C1
InChIInChI=1S/C22H26OS/c1-15-13-21(24-17-5-3-2-4-6-17)12-11-18-19(23)9-7-16-8-10-20(21)22(16,18)14-15/h2-6,13,16,18,20H,7-12,14H2,1H3/t16-,18-,20+,21+,22+/m1/s1
InChIKeyJMHKUOSRZPDTGH-GKADJBRLSA-N
XLogP5.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.52
LogP ≤ 55.65
H-Bond Donors ≤ 50
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 (1S,2R,5S,9S,12S)-14-methyl-12-phenylsulfanyltetracyclo[7.6.0.01,5.02,12]pentadec-13-en-8-one?
The IUPAC name of (1S,2R,5S,9S,12S)-14-methyl-12-phenylsulfanyltetracyclo[7.6.0.01,5.02,12]pentadec-13-en-8-one (CID 11823967) is (1S,2R,5S,9S,12S)-14-methyl-12-phenylsulfanyltetracyclo[7.6.0.01,5.02,12]pentadec-13-en-8-one.
What is the SMILES notation for (1S,2R,5S,9S,12S)-14-methyl-12-phenylsulfanyltetracyclo[7.6.0.01,5.02,12]pentadec-13-en-8-one?
The canonical SMILES for (1S,2R,5S,9S,12S)-14-methyl-12-phenylsulfanyltetracyclo[7.6.0.01,5.02,12]pentadec-13-en-8-one is CC1=C[C@@]2(Sc3ccccc3)CC[C@@H]3C(=O)CC[C@@H]4CC[C@@H]2[C@@]43C1.
What is the InChIKey of (1S,2R,5S,9S,12S)-14-methyl-12-phenylsulfanyltetracyclo[7.6.0.01,5.02,12]pentadec-13-en-8-one?
The InChIKey is JMHKUOSRZPDTGH-GKADJBRLSA-N. The full InChI is InChI=1S/C22H26OS/c1-15-13-21(24-17-5-3-2-4-6-17)12-11-18-19(23)9-7-16-8-10-20(21)22(16,18)14-15/h2-6,13,16,18,20H,7-12,14H2,1H3/t16-,18-,20+,21+,22+/m1/s1.
What are the key properties of (1S,2R,5S,9S,12S)-14-methyl-12-phenylsulfanyltetracyclo[7.6.0.01,5.02,12]pentadec-13-en-8-one?
(1S,2R,5S,9S,12S)-14-methyl-12-phenylsulfanyltetracyclo[7.6.0.01,5.02,12]pentadec-13-en-8-one has a molecular weight of 338.52 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,9S,12S)-14-methyl-12-phenylsulfanyltetracyclo[7.6.0.01,5.02,12]pentadec-13-en-8-one is sourced from PubChem (CID 11823967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).