(1S,7aS)-4-methoxy-1-[(E)-prop-1-enyl]-1,6,7,7a-tetrahydroinden-2-one

C13H16O2 — CID 134921846

IUPAC(1S,7aS)-4-methoxy-1-[(E)-prop-1-enyl]-1,6,7,7a-tetrahydroinden-2-one
SMILESC/C=C/[C@@H]1C(=O)C=C2C(OC)=CCC[C@H]21
InChIInChI=1S/C13H16O2/c1-3-5-10-9-6-4-7-13(15-2)11(9)8-12(10)14/h3,5,7-10H,4,6H2,1-2H3/b5-3+/t9-,10-/m0/s1
InChIKeyWASPEYQLMTVALB-GMRPRLDHSA-N
MW204.27 g/mol
LogP2.63
Rot. Bonds2

About (1S,7aS)-4-methoxy-1-[(E)-prop-1-enyl]-1,6,7,7a-tetrahydroinden-2-one

(1S,7aS)-4-methoxy-1-[(E)-prop-1-enyl]-1,6,7,7a-tetrahydroinden-2-one (PubChem CID 134921846) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (1S,7aS)-4-methoxy-1-[(E)-prop-1-enyl]-1,6,7,7a-tetrahydroinden-2-one.

Molecular Properties

Compound Name(1S,7aS)-4-methoxy-1-[(E)-prop-1-enyl]-1,6,7,7a-tetrahydroinden-2-one
PubChem CID134921846
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(1S,7aS)-4-methoxy-1-[(E)-prop-1-enyl]-1,6,7,7a-tetrahydroinden-2-one
SMILESC/C=C/[C@@H]1C(=O)C=C2C(OC)=CCC[C@H]21
InChIInChI=1S/C13H16O2/c1-3-5-10-9-6-4-7-13(15-2)11(9)8-12(10)14/h3,5,7-10H,4,6H2,1-2H3/b5-3+/t9-,10-/m0/s1
InChIKeyWASPEYQLMTVALB-GMRPRLDHSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,7aS)-4-methoxy-1-[(E)-prop-1-enyl]-1,6,7,7a-tetrahydroinden-2-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 (1S,7aS)-4-methoxy-1-[(E)-prop-1-enyl]-1,6,7,7a-tetrahydroinden-2-one?
The IUPAC name of (1S,7aS)-4-methoxy-1-[(E)-prop-1-enyl]-1,6,7,7a-tetrahydroinden-2-one (CID 134921846) is (1S,7aS)-4-methoxy-1-[(E)-prop-1-enyl]-1,6,7,7a-tetrahydroinden-2-one.
What is the SMILES notation for (1S,7aS)-4-methoxy-1-[(E)-prop-1-enyl]-1,6,7,7a-tetrahydroinden-2-one?
The canonical SMILES for (1S,7aS)-4-methoxy-1-[(E)-prop-1-enyl]-1,6,7,7a-tetrahydroinden-2-one is C/C=C/[C@@H]1C(=O)C=C2C(OC)=CCC[C@H]21.
What is the InChIKey of (1S,7aS)-4-methoxy-1-[(E)-prop-1-enyl]-1,6,7,7a-tetrahydroinden-2-one?
The InChIKey is WASPEYQLMTVALB-GMRPRLDHSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-5-10-9-6-4-7-13(15-2)11(9)8-12(10)14/h3,5,7-10H,4,6H2,1-2H3/b5-3+/t9-,10-/m0/s1.
What are the key properties of (1S,7aS)-4-methoxy-1-[(E)-prop-1-enyl]-1,6,7,7a-tetrahydroinden-2-one?
(1S,7aS)-4-methoxy-1-[(E)-prop-1-enyl]-1,6,7,7a-tetrahydroinden-2-one has a molecular weight of 204.27 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aS)-4-methoxy-1-[(E)-prop-1-enyl]-1,6,7,7a-tetrahydroinden-2-one is sourced from PubChem (CID 134921846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).