1-[(3aR,7aS)-3-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone

C13H20O3 — CID 102082072

IUPAC1-[(3aR,7aS)-3-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone
SMILESCOCOC1=CC[C@@H]2CCCC[C@]12C(C)=O
InChIInChI=1S/C13H20O3/c1-10(14)13-8-4-3-5-11(13)6-7-12(13)16-9-15-2/h7,11H,3-6,8-9H2,1-2H3/t11-,13+/m0/s1
InChIKeyQERJVYRGDZSWJK-WCQYABFASA-N
MW224.30 g/mol
LogP2.66
Rot. Bonds4

About 1-[(3aR,7aS)-3-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone

1-[(3aR,7aS)-3-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone (PubChem CID 102082072) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-[(3aR,7aS)-3-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,7aS)-3-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone
PubChem CID102082072
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name1-[(3aR,7aS)-3-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone
SMILESCOCOC1=CC[C@@H]2CCCC[C@]12C(C)=O
InChIInChI=1S/C13H20O3/c1-10(14)13-8-4-3-5-11(13)6-7-12(13)16-9-15-2/h7,11H,3-6,8-9H2,1-2H3/t11-,13+/m0/s1
InChIKeyQERJVYRGDZSWJK-WCQYABFASA-N
XLogP2.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-3-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone?
The IUPAC name of 1-[(3aR,7aS)-3-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone (CID 102082072) is 1-[(3aR,7aS)-3-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone.
What is the SMILES notation for 1-[(3aR,7aS)-3-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone?
The canonical SMILES for 1-[(3aR,7aS)-3-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone is COCOC1=CC[C@@H]2CCCC[C@]12C(C)=O.
What is the InChIKey of 1-[(3aR,7aS)-3-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone?
The InChIKey is QERJVYRGDZSWJK-WCQYABFASA-N. The full InChI is InChI=1S/C13H20O3/c1-10(14)13-8-4-3-5-11(13)6-7-12(13)16-9-15-2/h7,11H,3-6,8-9H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of 1-[(3aR,7aS)-3-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone?
1-[(3aR,7aS)-3-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone has a molecular weight of 224.30 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-3-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone is sourced from PubChem (CID 102082072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).