(1R,2S,5S,6S,9R,12S,13R)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-diene-8,20-dione

C21H26O3 — CID 53262710

IUPAC(1R,2S,5S,6S,9R,12S,13R)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-diene-8,20-dione
SMILESC[C@@H]1OC(=O)[C@]23CC[C@H]4[C@@H](C(=O)C=C5C=CCC[C@@]54C)[C@@H]2CC[C@H]13
InChIInChI=1S/C21H26O3/c1-12-14-6-7-16-18-15(8-10-21(14,16)19(23)24-12)20(2)9-4-3-5-13(20)11-17(18)22/h3,5,11-12,14-16,18H,4,6-10H2,1-2H3/t12-,14+,15-,16-,18+,20-,21-/m0/s1
InChIKeyFVIRPNCHURITSK-AUEZAFRDSA-N
MW326.44 g/mol
LogP3.84
Rot. Bonds

About (1R,2S,5S,6S,9R,12S,13R)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-diene-8,20-dione

(1R,2S,5S,6S,9R,12S,13R)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-diene-8,20-dione (PubChem CID 53262710) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (1R,2S,5S,6S,9R,12S,13R)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-diene-8,20-dione.

Molecular Properties

Compound Name(1R,2S,5S,6S,9R,12S,13R)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-diene-8,20-dione
PubChem CID53262710
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(1R,2S,5S,6S,9R,12S,13R)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-diene-8,20-dione
SMILESC[C@@H]1OC(=O)[C@]23CC[C@H]4[C@@H](C(=O)C=C5C=CCC[C@@]54C)[C@@H]2CC[C@H]13
InChIInChI=1S/C21H26O3/c1-12-14-6-7-16-18-15(8-10-21(14,16)19(23)24-12)20(2)9-4-3-5-13(20)11-17(18)22/h3,5,11-12,14-16,18H,4,6-10H2,1-2H3/t12-,14+,15-,16-,18+,20-,21-/m0/s1
InChIKeyFVIRPNCHURITSK-AUEZAFRDSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2S,5S,6S,9R,12S,13R)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-diene-8,20-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 (1R,2S,5S,6S,9R,12S,13R)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-diene-8,20-dione?
The IUPAC name of (1R,2S,5S,6S,9R,12S,13R)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-diene-8,20-dione (CID 53262710) is (1R,2S,5S,6S,9R,12S,13R)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-diene-8,20-dione.
What is the SMILES notation for (1R,2S,5S,6S,9R,12S,13R)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-diene-8,20-dione?
The canonical SMILES for (1R,2S,5S,6S,9R,12S,13R)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-diene-8,20-dione is C[C@@H]1OC(=O)[C@]23CC[C@H]4[C@@H](C(=O)C=C5C=CCC[C@@]54C)[C@@H]2CC[C@H]13.
What is the InChIKey of (1R,2S,5S,6S,9R,12S,13R)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-diene-8,20-dione?
The InChIKey is FVIRPNCHURITSK-AUEZAFRDSA-N. The full InChI is InChI=1S/C21H26O3/c1-12-14-6-7-16-18-15(8-10-21(14,16)19(23)24-12)20(2)9-4-3-5-13(20)11-17(18)22/h3,5,11-12,14-16,18H,4,6-10H2,1-2H3/t12-,14+,15-,16-,18+,20-,21-/m0/s1.
What are the key properties of (1R,2S,5S,6S,9R,12S,13R)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-diene-8,20-dione?
(1R,2S,5S,6S,9R,12S,13R)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-diene-8,20-dione has a molecular weight of 326.44 g/mol, XLogP of 3.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S,9R,12S,13R)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-diene-8,20-dione is sourced from PubChem (CID 53262710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).