2,3,4,5,6,7,7a,8,9,10-decahydro-1-benzoxonine

C12H20O — CID 134539334

IUPAC2,3,4,5,6,7,7a,8,9,10-decahydro-1-benzoxonine
SMILESC1=C2OCCCCCCC2CCC1
InChIInChI=1S/C12H20O/c1-2-6-10-13-12-9-5-4-8-11(12)7-3-1/h9,11H,1-8,10H2
InChIKeyPVPJZHBGOGBWQC-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.65
Rot. Bonds

About 2,3,4,5,6,7,7a,8,9,10-decahydro-1-benzoxonine

2,3,4,5,6,7,7a,8,9,10-decahydro-1-benzoxonine (PubChem CID 134539334) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2,3,4,5,6,7,7a,8,9,10-decahydro-1-benzoxonine.

Molecular Properties

Compound Name2,3,4,5,6,7,7a,8,9,10-decahydro-1-benzoxonine
PubChem CID134539334
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2,3,4,5,6,7,7a,8,9,10-decahydro-1-benzoxonine
SMILESC1=C2OCCCCCCC2CCC1
InChIInChI=1S/C12H20O/c1-2-6-10-13-12-9-5-4-8-11(12)7-3-1/h9,11H,1-8,10H2
InChIKeyPVPJZHBGOGBWQC-UHFFFAOYSA-N
XLogP3.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,3,4,5,6,7,7a,8,9,10-decahydro-1-benzoxonine 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 2,3,4,5,6,7,7a,8,9,10-decahydro-1-benzoxonine?
The IUPAC name of 2,3,4,5,6,7,7a,8,9,10-decahydro-1-benzoxonine (CID 134539334) is 2,3,4,5,6,7,7a,8,9,10-decahydro-1-benzoxonine.
What is the SMILES notation for 2,3,4,5,6,7,7a,8,9,10-decahydro-1-benzoxonine?
The canonical SMILES for 2,3,4,5,6,7,7a,8,9,10-decahydro-1-benzoxonine is C1=C2OCCCCCCC2CCC1.
What is the InChIKey of 2,3,4,5,6,7,7a,8,9,10-decahydro-1-benzoxonine?
The InChIKey is PVPJZHBGOGBWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-2-6-10-13-12-9-5-4-8-11(12)7-3-1/h9,11H,1-8,10H2.
What are the key properties of 2,3,4,5,6,7,7a,8,9,10-decahydro-1-benzoxonine?
2,3,4,5,6,7,7a,8,9,10-decahydro-1-benzoxonine has a molecular weight of 180.29 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,7,7a,8,9,10-decahydro-1-benzoxonine is sourced from PubChem (CID 134539334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).