(9S,11S)-9,11-diphenyltetracyclo[6.3.1.13,6.02,7]tridec-2(7)-en-10-one

C25H24O — CID 117069734

IUPAC(9S,11S)-9,11-diphenyltetracyclo[6.3.1.13,6.02,7]tridec-2(7)-en-10-one
SMILESO=C1[C@H](c2ccccc2)C2CC(C3=C2C2CCC3C2)[C@H]1c1ccccc1
InChIInChI=1S/C25H24O/c26-25-23(15-7-3-1-4-8-15)19-14-20(24(25)16-9-5-2-6-10-16)22-18-12-11-17(13-18)21(19)22/h1-10,17-20,23-24H,11-14H2/t17?,18?,19?,20?,23-,24-/m1/s1
InChIKeyJXXDAMMWELRUGQ-VSIXFNFZSA-N
MW340.47 g/mol
LogP5.50
Rot. Bonds2

About (9S,11S)-9,11-diphenyltetracyclo[6.3.1.13,6.02,7]tridec-2(7)-en-10-one

(9S,11S)-9,11-diphenyltetracyclo[6.3.1.13,6.02,7]tridec-2(7)-en-10-one (PubChem CID 117069734) has the molecular formula C25H24O and a molecular weight of 340.47 g/mol. Its IUPAC name is (9S,11S)-9,11-diphenyltetracyclo[6.3.1.13,6.02,7]tridec-2(7)-en-10-one.

Molecular Properties

Compound Name(9S,11S)-9,11-diphenyltetracyclo[6.3.1.13,6.02,7]tridec-2(7)-en-10-one
PubChem CID117069734
Molecular FormulaC25H24O
Molecular Weight340.47 g/mol
Exact Mass340.18
IUPAC Name(9S,11S)-9,11-diphenyltetracyclo[6.3.1.13,6.02,7]tridec-2(7)-en-10-one
SMILESO=C1[C@H](c2ccccc2)C2CC(C3=C2C2CCC3C2)[C@H]1c1ccccc1
InChIInChI=1S/C25H24O/c26-25-23(15-7-3-1-4-8-15)19-14-20(24(25)16-9-5-2-6-10-16)22-18-12-11-17(13-18)21(19)22/h1-10,17-20,23-24H,11-14H2/t17?,18?,19?,20?,23-,24-/m1/s1
InChIKeyJXXDAMMWELRUGQ-VSIXFNFZSA-N
XLogP5.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9S,11S)-9,11-diphenyltetracyclo[6.3.1.13,6.02,7]tridec-2(7)-en-10-one with MolForge

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Related Compounds

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CID 13024382
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Frequently Asked Questions

What is the IUPAC name of (9S,11S)-9,11-diphenyltetracyclo[6.3.1.13,6.02,7]tridec-2(7)-en-10-one?
The IUPAC name of (9S,11S)-9,11-diphenyltetracyclo[6.3.1.13,6.02,7]tridec-2(7)-en-10-one (CID 117069734) is (9S,11S)-9,11-diphenyltetracyclo[6.3.1.13,6.02,7]tridec-2(7)-en-10-one.
What is the SMILES notation for (9S,11S)-9,11-diphenyltetracyclo[6.3.1.13,6.02,7]tridec-2(7)-en-10-one?
The canonical SMILES for (9S,11S)-9,11-diphenyltetracyclo[6.3.1.13,6.02,7]tridec-2(7)-en-10-one is O=C1[C@H](c2ccccc2)C2CC(C3=C2C2CCC3C2)[C@H]1c1ccccc1.
What is the InChIKey of (9S,11S)-9,11-diphenyltetracyclo[6.3.1.13,6.02,7]tridec-2(7)-en-10-one?
The InChIKey is JXXDAMMWELRUGQ-VSIXFNFZSA-N. The full InChI is InChI=1S/C25H24O/c26-25-23(15-7-3-1-4-8-15)19-14-20(24(25)16-9-5-2-6-10-16)22-18-12-11-17(13-18)21(19)22/h1-10,17-20,23-24H,11-14H2/t17?,18?,19?,20?,23-,24-/m1/s1.
What are the key properties of (9S,11S)-9,11-diphenyltetracyclo[6.3.1.13,6.02,7]tridec-2(7)-en-10-one?
(9S,11S)-9,11-diphenyltetracyclo[6.3.1.13,6.02,7]tridec-2(7)-en-10-one has a molecular weight of 340.47 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11S)-9,11-diphenyltetracyclo[6.3.1.13,6.02,7]tridec-2(7)-en-10-one is sourced from PubChem (CID 117069734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).