(1R,2R,3S,4S,5R,8S,9R,10R,11S,12S,13R,14R,17S,18S)-3,10-dimethyloctacyclo[10.6.1.15,8.114,17.02,11.03,10.04,9.013,18]henicos-15-en-20-one

C23H28O — CID 10710859

IUPAC(1R,2R,3S,4S,5R,8S,9R,10R,11S,12S,13R,14R,17S,18S)-3,10-dimethyloctacyclo[10.6.1.15,8.114,17.02,11.03,10.04,9.013,18]henicos-15-en-20-one
SMILESC[C@]12[C@@H]3[C@@H]4C[C@@H]([C@@H]5[C@H]4[C@@H]4C=C[C@H]5C4=O)[C@@H]3[C@@]1(C)[C@@H]1[C@H]3CC[C@H](C3)[C@@H]12
InChIInChI=1S/C23H28O/c1-22-17-9-3-4-10(7-9)18(17)23(22,2)20-14-8-13(19(20)22)15-11-5-6-12(16(14)15)21(11)24/h5-6,9-20H,3-4,7-8H2,1-2H3/t9-,10+,11+,12-,13-,14+,15+,16-,17+,18-,19-,20+,22+,23-
InChIKeyGKFVXTKKKKIRLE-RQSJWNJOSA-N
MW320.48 g/mol
LogP4.19
Rot. Bonds

About (1R,2R,3S,4S,5R,8S,9R,10R,11S,12S,13R,14R,17S,18S)-3,10-dimethyloctacyclo[10.6.1.15,8.114,17.02,11.03,10.04,9.013,18]henicos-15-en-20-one

(1R,2R,3S,4S,5R,8S,9R,10R,11S,12S,13R,14R,17S,18S)-3,10-dimethyloctacyclo[10.6.1.15,8.114,17.02,11.03,10.04,9.013,18]henicos-15-en-20-one (PubChem CID 10710859) has the molecular formula C23H28O and a molecular weight of 320.48 g/mol. Its IUPAC name is (1R,2R,3S,4S,5R,8S,9R,10R,11S,12S,13R,14R,17S,18S)-3,10-dimethyloctacyclo[10.6.1.15,8.114,17.02,11.03,10.04,9.013,18]henicos-15-en-20-one.

Molecular Properties

Compound Name(1R,2R,3S,4S,5R,8S,9R,10R,11S,12S,13R,14R,17S,18S)-3,10-dimethyloctacyclo[10.6.1.15,8.114,17.02,11.03,10.04,9.013,18]henicos-15-en-20-one
PubChem CID10710859
Molecular FormulaC23H28O
Molecular Weight320.48 g/mol
Exact Mass320.21
IUPAC Name(1R,2R,3S,4S,5R,8S,9R,10R,11S,12S,13R,14R,17S,18S)-3,10-dimethyloctacyclo[10.6.1.15,8.114,17.02,11.03,10.04,9.013,18]henicos-15-en-20-one
SMILESC[C@]12[C@@H]3[C@@H]4C[C@@H]([C@@H]5[C@H]4[C@@H]4C=C[C@H]5C4=O)[C@@H]3[C@@]1(C)[C@@H]1[C@H]3CC[C@H](C3)[C@@H]12
InChIInChI=1S/C23H28O/c1-22-17-9-3-4-10(7-9)18(17)23(22,2)20-14-8-13(19(20)22)15-11-5-6-12(16(14)15)21(11)24/h5-6,9-20H,3-4,7-8H2,1-2H3/t9-,10+,11+,12-,13-,14+,15+,16-,17+,18-,19-,20+,22+,23-
InChIKeyGKFVXTKKKKIRLE-RQSJWNJOSA-N
XLogP4.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,3S,4S,5R,8S,9R,10R,11S,12S,13R,14R,17S,18S)-3,10-dimethyloctacyclo[10.6.1.15,8.114,17.02,11.03,10.04,9.013,18]henicos-15-en-20-one with MolForge

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Related Compounds

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CID 146031405
(1R,2R,3R,5R,6S,7R,8R,9R,10S)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
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(1S,5R,6R,7S,8S,12R,13R,14S)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7,13,14-tetrol
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,5R,8S,9R,10R,11S,12S,13R,14R,17S,18S)-3,10-dimethyloctacyclo[10.6.1.15,8.114,17.02,11.03,10.04,9.013,18]henicos-15-en-20-one?
The IUPAC name of (1R,2R,3S,4S,5R,8S,9R,10R,11S,12S,13R,14R,17S,18S)-3,10-dimethyloctacyclo[10.6.1.15,8.114,17.02,11.03,10.04,9.013,18]henicos-15-en-20-one (CID 10710859) is (1R,2R,3S,4S,5R,8S,9R,10R,11S,12S,13R,14R,17S,18S)-3,10-dimethyloctacyclo[10.6.1.15,8.114,17.02,11.03,10.04,9.013,18]henicos-15-en-20-one.
What is the SMILES notation for (1R,2R,3S,4S,5R,8S,9R,10R,11S,12S,13R,14R,17S,18S)-3,10-dimethyloctacyclo[10.6.1.15,8.114,17.02,11.03,10.04,9.013,18]henicos-15-en-20-one?
The canonical SMILES for (1R,2R,3S,4S,5R,8S,9R,10R,11S,12S,13R,14R,17S,18S)-3,10-dimethyloctacyclo[10.6.1.15,8.114,17.02,11.03,10.04,9.013,18]henicos-15-en-20-one is C[C@]12[C@@H]3[C@@H]4C[C@@H]([C@@H]5[C@H]4[C@@H]4C=C[C@H]5C4=O)[C@@H]3[C@@]1(C)[C@@H]1[C@H]3CC[C@H](C3)[C@@H]12.
What is the InChIKey of (1R,2R,3S,4S,5R,8S,9R,10R,11S,12S,13R,14R,17S,18S)-3,10-dimethyloctacyclo[10.6.1.15,8.114,17.02,11.03,10.04,9.013,18]henicos-15-en-20-one?
The InChIKey is GKFVXTKKKKIRLE-RQSJWNJOSA-N. The full InChI is InChI=1S/C23H28O/c1-22-17-9-3-4-10(7-9)18(17)23(22,2)20-14-8-13(19(20)22)15-11-5-6-12(16(14)15)21(11)24/h5-6,9-20H,3-4,7-8H2,1-2H3/t9-,10+,11+,12-,13-,14+,15+,16-,17+,18-,19-,20+,22+,23-.
What are the key properties of (1R,2R,3S,4S,5R,8S,9R,10R,11S,12S,13R,14R,17S,18S)-3,10-dimethyloctacyclo[10.6.1.15,8.114,17.02,11.03,10.04,9.013,18]henicos-15-en-20-one?
(1R,2R,3S,4S,5R,8S,9R,10R,11S,12S,13R,14R,17S,18S)-3,10-dimethyloctacyclo[10.6.1.15,8.114,17.02,11.03,10.04,9.013,18]henicos-15-en-20-one has a molecular weight of 320.48 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,5R,8S,9R,10R,11S,12S,13R,14R,17S,18S)-3,10-dimethyloctacyclo[10.6.1.15,8.114,17.02,11.03,10.04,9.013,18]henicos-15-en-20-one is sourced from PubChem (CID 10710859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).