(1R,2R,6S,9S)-4,4,10-trimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one

C15H20O3 — CID 71813450

IUPAC(1R,2R,6S,9S)-4,4,10-trimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one
SMILESCC1(C)O[C@H]2C=C[C@@H]3C4(C)C(=O)CCC[C@@]34[C@H]2O1
InChIInChI=1S/C15H20O3/c1-13(2)17-9-6-7-10-14(3)11(16)5-4-8-15(10,14)12(9)18-13/h6-7,9-10,12H,4-5,8H2,1-3H3/t9-,10+,12-,14?,15-/m0/s1
InChIKeyCFMXDISUCZUFIO-OIWMOPNWSA-N
MW248.32 g/mol
LogP2.45
Rot. Bonds

About (1R,2R,6S,9S)-4,4,10-trimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one

(1R,2R,6S,9S)-4,4,10-trimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one (PubChem CID 71813450) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1R,2R,6S,9S)-4,4,10-trimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one.

Molecular Properties

Compound Name(1R,2R,6S,9S)-4,4,10-trimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one
PubChem CID71813450
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1R,2R,6S,9S)-4,4,10-trimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one
SMILESCC1(C)O[C@H]2C=C[C@@H]3C4(C)C(=O)CCC[C@@]34[C@H]2O1
InChIInChI=1S/C15H20O3/c1-13(2)17-9-6-7-10-14(3)11(16)5-4-8-15(10,14)12(9)18-13/h6-7,9-10,12H,4-5,8H2,1-3H3/t9-,10+,12-,14?,15-/m0/s1
InChIKeyCFMXDISUCZUFIO-OIWMOPNWSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,9S)-4,4,10-trimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-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,2R,6S,9S)-4,4,10-trimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one?
The IUPAC name of (1R,2R,6S,9S)-4,4,10-trimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one (CID 71813450) is (1R,2R,6S,9S)-4,4,10-trimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one.
What is the SMILES notation for (1R,2R,6S,9S)-4,4,10-trimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one?
The canonical SMILES for (1R,2R,6S,9S)-4,4,10-trimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one is CC1(C)O[C@H]2C=C[C@@H]3C4(C)C(=O)CCC[C@@]34[C@H]2O1.
What is the InChIKey of (1R,2R,6S,9S)-4,4,10-trimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one?
The InChIKey is CFMXDISUCZUFIO-OIWMOPNWSA-N. The full InChI is InChI=1S/C15H20O3/c1-13(2)17-9-6-7-10-14(3)11(16)5-4-8-15(10,14)12(9)18-13/h6-7,9-10,12H,4-5,8H2,1-3H3/t9-,10+,12-,14?,15-/m0/s1.
What are the key properties of (1R,2R,6S,9S)-4,4,10-trimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one?
(1R,2R,6S,9S)-4,4,10-trimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one has a molecular weight of 248.32 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,9S)-4,4,10-trimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one is sourced from PubChem (CID 71813450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).