(1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-ol

C21H32O2 — CID 154183767

IUPAC(1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-ol
SMILESCC1OC[C@]23CC[C@H]4[C@@H](CC=C5C[C@@H](O)CC[C@@]54C)[C@@H]2CC[C@H]13
InChIInChI=1S/C21H32O2/c1-13-17-5-6-19-16-4-3-14-11-15(22)7-9-20(14,2)18(16)8-10-21(17,19)12-23-13/h3,13,15-19,22H,4-12H2,1-2H3/t13?,15-,16+,17+,18-,19-,20-,21-/m0/s1
InChIKeyFPKIIGRRSQBUAA-NBEYUNNRSA-N
MW316.49 g/mol
LogP4.33
Rot. Bonds

About (1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-ol

(1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-ol (PubChem CID 154183767) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-ol.

Molecular Properties

Compound Name(1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-ol
PubChem CID154183767
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-ol
SMILESCC1OC[C@]23CC[C@H]4[C@@H](CC=C5C[C@@H](O)CC[C@@]54C)[C@@H]2CC[C@H]13
InChIInChI=1S/C21H32O2/c1-13-17-5-6-19-16-4-3-14-11-15(22)7-9-20(14,2)18(16)8-10-21(17,19)12-23-13/h3,13,15-19,22H,4-12H2,1-2H3/t13?,15-,16+,17+,18-,19-,20-,21-/m0/s1
InChIKeyFPKIIGRRSQBUAA-NBEYUNNRSA-N
XLogP4.33
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-ol 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,9R,12S,13R,16S)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-ol?
The IUPAC name of (1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-ol (CID 154183767) is (1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-ol.
What is the SMILES notation for (1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-ol?
The canonical SMILES for (1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-ol is CC1OC[C@]23CC[C@H]4[C@@H](CC=C5C[C@@H](O)CC[C@@]54C)[C@@H]2CC[C@H]13.
What is the InChIKey of (1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-ol?
The InChIKey is FPKIIGRRSQBUAA-NBEYUNNRSA-N. The full InChI is InChI=1S/C21H32O2/c1-13-17-5-6-19-16-4-3-14-11-15(22)7-9-20(14,2)18(16)8-10-21(17,19)12-23-13/h3,13,15-19,22H,4-12H2,1-2H3/t13?,15-,16+,17+,18-,19-,20-,21-/m0/s1.
What are the key properties of (1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-ol?
(1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-ol has a molecular weight of 316.49 g/mol, XLogP of 4.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-ol is sourced from PubChem (CID 154183767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).