(1R,4S,9S,10S,12R,16S)-16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-6-one

C20H30O2 — CID 100926173

IUPAC(1R,4S,9S,10S,12R,16S)-16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-6-one
SMILESCC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@H](C[C@H]12)[C@@](C)(O)C3
InChIInChI=1S/C20H30O2/c1-17(2)14-6-10-20-9-5-13(19(4,22)12-20)11-15(20)18(14,3)8-7-16(17)21/h5,9,13-15,22H,6-8,10-12H2,1-4H3/t13-,14+,15-,18+,19-,20+/m0/s1
InChIKeyAFZCVSRIUXFFJO-NJQZYEBPSA-N
MW302.46 g/mol
LogP4.13
Rot. Bonds

About (1R,4S,9S,10S,12R,16S)-16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-6-one

(1R,4S,9S,10S,12R,16S)-16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-6-one (PubChem CID 100926173) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1R,4S,9S,10S,12R,16S)-16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-6-one.

Molecular Properties

Compound Name(1R,4S,9S,10S,12R,16S)-16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-6-one
PubChem CID100926173
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1R,4S,9S,10S,12R,16S)-16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-6-one
SMILESCC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@H](C[C@H]12)[C@@](C)(O)C3
InChIInChI=1S/C20H30O2/c1-17(2)14-6-10-20-9-5-13(19(4,22)12-20)11-15(20)18(14,3)8-7-16(17)21/h5,9,13-15,22H,6-8,10-12H2,1-4H3/t13-,14+,15-,18+,19-,20+/m0/s1
InChIKeyAFZCVSRIUXFFJO-NJQZYEBPSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4S,9S,10S,12R,16S)-16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,4S,9S,10S,12R,16S)-16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-6-one?
The IUPAC name of (1R,4S,9S,10S,12R,16S)-16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-6-one (CID 100926173) is (1R,4S,9S,10S,12R,16S)-16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-6-one.
What is the SMILES notation for (1R,4S,9S,10S,12R,16S)-16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-6-one?
The canonical SMILES for (1R,4S,9S,10S,12R,16S)-16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-6-one is CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@H](C[C@H]12)[C@@](C)(O)C3.
What is the InChIKey of (1R,4S,9S,10S,12R,16S)-16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-6-one?
The InChIKey is AFZCVSRIUXFFJO-NJQZYEBPSA-N. The full InChI is InChI=1S/C20H30O2/c1-17(2)14-6-10-20-9-5-13(19(4,22)12-20)11-15(20)18(14,3)8-7-16(17)21/h5,9,13-15,22H,6-8,10-12H2,1-4H3/t13-,14+,15-,18+,19-,20+/m0/s1.
What are the key properties of (1R,4S,9S,10S,12R,16S)-16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-6-one?
(1R,4S,9S,10S,12R,16S)-16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-6-one has a molecular weight of 302.46 g/mol, XLogP of 4.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,9S,10S,12R,16S)-16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-6-one is sourced from PubChem (CID 100926173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).