(3aR,7S,7aS)-7-(methoxymethoxy)-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one

C14H22O3 — CID 23240146

IUPAC(3aR,7S,7aS)-7-(methoxymethoxy)-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
SMILESC=CC[C@]12C(=O)CC[C@H]1CCC[C@@H]2OCOC
InChIInChI=1S/C14H22O3/c1-3-9-14-11(7-8-12(14)15)5-4-6-13(14)17-10-16-2/h3,11,13H,1,4-10H2,2H3/t11-,13+,14-/m1/s1
InChIKeyRDUPDIHAFJRYCK-KWCYVHTRSA-N
MW238.33 g/mol
LogP2.70
Rot. Bonds5

About (3aR,7S,7aS)-7-(methoxymethoxy)-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one

(3aR,7S,7aS)-7-(methoxymethoxy)-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one (PubChem CID 23240146) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (3aR,7S,7aS)-7-(methoxymethoxy)-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one.

Molecular Properties

Compound Name(3aR,7S,7aS)-7-(methoxymethoxy)-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
PubChem CID23240146
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(3aR,7S,7aS)-7-(methoxymethoxy)-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
SMILESC=CC[C@]12C(=O)CC[C@H]1CCC[C@@H]2OCOC
InChIInChI=1S/C14H22O3/c1-3-9-14-11(7-8-12(14)15)5-4-6-13(14)17-10-16-2/h3,11,13H,1,4-10H2,2H3/t11-,13+,14-/m1/s1
InChIKeyRDUPDIHAFJRYCK-KWCYVHTRSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,7S,7aS)-7-(methoxymethoxy)-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-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 (3aR,7S,7aS)-7-(methoxymethoxy)-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The IUPAC name of (3aR,7S,7aS)-7-(methoxymethoxy)-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one (CID 23240146) is (3aR,7S,7aS)-7-(methoxymethoxy)-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one.
What is the SMILES notation for (3aR,7S,7aS)-7-(methoxymethoxy)-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The canonical SMILES for (3aR,7S,7aS)-7-(methoxymethoxy)-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one is C=CC[C@]12C(=O)CC[C@H]1CCC[C@@H]2OCOC.
What is the InChIKey of (3aR,7S,7aS)-7-(methoxymethoxy)-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The InChIKey is RDUPDIHAFJRYCK-KWCYVHTRSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-9-14-11(7-8-12(14)15)5-4-6-13(14)17-10-16-2/h3,11,13H,1,4-10H2,2H3/t11-,13+,14-/m1/s1.
What are the key properties of (3aR,7S,7aS)-7-(methoxymethoxy)-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
(3aR,7S,7aS)-7-(methoxymethoxy)-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one has a molecular weight of 238.33 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aS)-7-(methoxymethoxy)-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one is sourced from PubChem (CID 23240146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).