(1S,2S,5S,8S,9S,10R,13R,17S)-9-hydroxy-1,5,13-trimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-6,12-dione

C20H28O4 — CID 23252142

IUPAC(1S,2S,5S,8S,9S,10R,13R,17S)-9-hydroxy-1,5,13-trimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-6,12-dione
SMILESC[C@@]12CC[C@H]3[C@]4(C)CCC[C@@]5(C)C(=O)O[C@@H]([C@@H](O)[C@]3(CC1=O)C2)[C@@H]45
InChIInChI=1S/C20H28O4/c1-17-8-5-11-18(2)6-4-7-19(3)14(18)13(24-16(19)23)15(22)20(11,10-17)9-12(17)21/h11,13-15,22H,4-10H2,1-3H3/t11-,13+,14-,15+,17-,18-,19+,20+/m0/s1
InChIKeyOXQMVPYEJMRXIC-BIKBNREJSA-N
MW332.44 g/mol
LogP2.86
Rot. Bonds

About (1S,2S,5S,8S,9S,10R,13R,17S)-9-hydroxy-1,5,13-trimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-6,12-dione

(1S,2S,5S,8S,9S,10R,13R,17S)-9-hydroxy-1,5,13-trimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-6,12-dione (PubChem CID 23252142) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1S,2S,5S,8S,9S,10R,13R,17S)-9-hydroxy-1,5,13-trimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-6,12-dione.

Molecular Properties

Compound Name(1S,2S,5S,8S,9S,10R,13R,17S)-9-hydroxy-1,5,13-trimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-6,12-dione
PubChem CID23252142
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1S,2S,5S,8S,9S,10R,13R,17S)-9-hydroxy-1,5,13-trimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-6,12-dione
SMILESC[C@@]12CC[C@H]3[C@]4(C)CCC[C@@]5(C)C(=O)O[C@@H]([C@@H](O)[C@]3(CC1=O)C2)[C@@H]45
InChIInChI=1S/C20H28O4/c1-17-8-5-11-18(2)6-4-7-19(3)14(18)13(24-16(19)23)15(22)20(11,10-17)9-12(17)21/h11,13-15,22H,4-10H2,1-3H3/t11-,13+,14-,15+,17-,18-,19+,20+/m0/s1
InChIKeyOXQMVPYEJMRXIC-BIKBNREJSA-N
XLogP2.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S,5S,8S,9S,10R,13R,17S)-9-hydroxy-1,5,13-trimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-6,12-dione 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 (1S,2S,5S,8S,9S,10R,13R,17S)-9-hydroxy-1,5,13-trimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-6,12-dione?
The IUPAC name of (1S,2S,5S,8S,9S,10R,13R,17S)-9-hydroxy-1,5,13-trimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-6,12-dione (CID 23252142) is (1S,2S,5S,8S,9S,10R,13R,17S)-9-hydroxy-1,5,13-trimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-6,12-dione.
What is the SMILES notation for (1S,2S,5S,8S,9S,10R,13R,17S)-9-hydroxy-1,5,13-trimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-6,12-dione?
The canonical SMILES for (1S,2S,5S,8S,9S,10R,13R,17S)-9-hydroxy-1,5,13-trimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-6,12-dione is C[C@@]12CC[C@H]3[C@]4(C)CCC[C@@]5(C)C(=O)O[C@@H]([C@@H](O)[C@]3(CC1=O)C2)[C@@H]45.
What is the InChIKey of (1S,2S,5S,8S,9S,10R,13R,17S)-9-hydroxy-1,5,13-trimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-6,12-dione?
The InChIKey is OXQMVPYEJMRXIC-BIKBNREJSA-N. The full InChI is InChI=1S/C20H28O4/c1-17-8-5-11-18(2)6-4-7-19(3)14(18)13(24-16(19)23)15(22)20(11,10-17)9-12(17)21/h11,13-15,22H,4-10H2,1-3H3/t11-,13+,14-,15+,17-,18-,19+,20+/m0/s1.
What are the key properties of (1S,2S,5S,8S,9S,10R,13R,17S)-9-hydroxy-1,5,13-trimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-6,12-dione?
(1S,2S,5S,8S,9S,10R,13R,17S)-9-hydroxy-1,5,13-trimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-6,12-dione has a molecular weight of 332.44 g/mol, XLogP of 2.86, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,8S,9S,10R,13R,17S)-9-hydroxy-1,5,13-trimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-6,12-dione is sourced from PubChem (CID 23252142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).