(1S,3R,10S,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadec-13-ene-5,15-dione

C20H28O3 — CID 101372777

IUPAC(1S,3R,10S,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadec-13-ene-5,15-dione
SMILESC=C1CC[C@@]2(C)CCC3=C(C)C(=O)O[C@@H](C[C@@H](C)CC(=O)C1)[C@H]32
InChIInChI=1S/C20H28O3/c1-12-5-7-20(4)8-6-16-14(3)19(22)23-17(18(16)20)11-13(2)10-15(21)9-12/h13,17-18H,1,5-11H2,2-4H3/t13-,17-,18-,20-/m0/s1
InChIKeyNWJFACOHEKJWOZ-RMXWXBJUSA-N
MW316.44 g/mol
LogP4.37
Rot. Bonds

About (1S,3R,10S,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadec-13-ene-5,15-dione

(1S,3R,10S,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadec-13-ene-5,15-dione (PubChem CID 101372777) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,3R,10S,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadec-13-ene-5,15-dione.

Molecular Properties

Compound Name(1S,3R,10S,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadec-13-ene-5,15-dione
PubChem CID101372777
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1S,3R,10S,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadec-13-ene-5,15-dione
SMILESC=C1CC[C@@]2(C)CCC3=C(C)C(=O)O[C@@H](C[C@@H](C)CC(=O)C1)[C@H]32
InChIInChI=1S/C20H28O3/c1-12-5-7-20(4)8-6-16-14(3)19(22)23-17(18(16)20)11-13(2)10-15(21)9-12/h13,17-18H,1,5-11H2,2-4H3/t13-,17-,18-,20-/m0/s1
InChIKeyNWJFACOHEKJWOZ-RMXWXBJUSA-N
XLogP4.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3R,10S,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadec-13-ene-5,15-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,3R,10S,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadec-13-ene-5,15-dione?
The IUPAC name of (1S,3R,10S,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadec-13-ene-5,15-dione (CID 101372777) is (1S,3R,10S,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadec-13-ene-5,15-dione.
What is the SMILES notation for (1S,3R,10S,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadec-13-ene-5,15-dione?
The canonical SMILES for (1S,3R,10S,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadec-13-ene-5,15-dione is C=C1CC[C@@]2(C)CCC3=C(C)C(=O)O[C@@H](C[C@@H](C)CC(=O)C1)[C@H]32.
What is the InChIKey of (1S,3R,10S,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadec-13-ene-5,15-dione?
The InChIKey is NWJFACOHEKJWOZ-RMXWXBJUSA-N. The full InChI is InChI=1S/C20H28O3/c1-12-5-7-20(4)8-6-16-14(3)19(22)23-17(18(16)20)11-13(2)10-15(21)9-12/h13,17-18H,1,5-11H2,2-4H3/t13-,17-,18-,20-/m0/s1.
What are the key properties of (1S,3R,10S,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadec-13-ene-5,15-dione?
(1S,3R,10S,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadec-13-ene-5,15-dione has a molecular weight of 316.44 g/mol, XLogP of 4.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,10S,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadec-13-ene-5,15-dione is sourced from PubChem (CID 101372777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).