(1R,4S,6S,9S,10S,12R,16S)-6,16-dihydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-7-one

C20H30O3 — CID 162956261

IUPAC(1R,4S,6S,9S,10S,12R,16S)-6,16-dihydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-7-one
SMILESCC1(C)[C@H](O)C(=O)C[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@H](C[C@H]12)[C@@](C)(O)C3
InChIInChI=1S/C20H30O3/c1-17(2)14-6-8-20-7-5-12(19(4,23)11-20)9-15(20)18(14,3)10-13(21)16(17)22/h5,7,12,14-16,22-23H,6,8-11H2,1-4H3/t12-,14+,15-,16+,18+,19-,20+/m0/s1
InChIKeyJHXMMAKVDKZILM-HRPFZTSVSA-N
MW318.46 g/mol
LogP3.10
Rot. Bonds

About (1R,4S,6S,9S,10S,12R,16S)-6,16-dihydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-7-one

(1R,4S,6S,9S,10S,12R,16S)-6,16-dihydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-7-one (PubChem CID 162956261) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,4S,6S,9S,10S,12R,16S)-6,16-dihydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-7-one.

Molecular Properties

Compound Name(1R,4S,6S,9S,10S,12R,16S)-6,16-dihydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-7-one
PubChem CID162956261
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,4S,6S,9S,10S,12R,16S)-6,16-dihydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-7-one
SMILESCC1(C)[C@H](O)C(=O)C[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@H](C[C@H]12)[C@@](C)(O)C3
InChIInChI=1S/C20H30O3/c1-17(2)14-6-8-20-7-5-12(19(4,23)11-20)9-15(20)18(14,3)10-13(21)16(17)22/h5,7,12,14-16,22-23H,6,8-11H2,1-4H3/t12-,14+,15-,16+,18+,19-,20+/m0/s1
InChIKeyJHXMMAKVDKZILM-HRPFZTSVSA-N
XLogP3.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4S,6S,9S,10S,12R,16S)-6,16-dihydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-7-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,6S,9S,10S,12R,16S)-6,16-dihydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-7-one?
The IUPAC name of (1R,4S,6S,9S,10S,12R,16S)-6,16-dihydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-7-one (CID 162956261) is (1R,4S,6S,9S,10S,12R,16S)-6,16-dihydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-7-one.
What is the SMILES notation for (1R,4S,6S,9S,10S,12R,16S)-6,16-dihydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-7-one?
The canonical SMILES for (1R,4S,6S,9S,10S,12R,16S)-6,16-dihydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-7-one is CC1(C)[C@H](O)C(=O)C[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,6S,9S,10S,12R,16S)-6,16-dihydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-7-one?
The InChIKey is JHXMMAKVDKZILM-HRPFZTSVSA-N. The full InChI is InChI=1S/C20H30O3/c1-17(2)14-6-8-20-7-5-12(19(4,23)11-20)9-15(20)18(14,3)10-13(21)16(17)22/h5,7,12,14-16,22-23H,6,8-11H2,1-4H3/t12-,14+,15-,16+,18+,19-,20+/m0/s1.
What are the key properties of (1R,4S,6S,9S,10S,12R,16S)-6,16-dihydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-7-one?
(1R,4S,6S,9S,10S,12R,16S)-6,16-dihydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-7-one has a molecular weight of 318.46 g/mol, XLogP of 3.10, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S,9S,10S,12R,16S)-6,16-dihydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-7-one is sourced from PubChem (CID 162956261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).