1-[(3aR,8aS)-3-(methoxymethoxy)-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-yl]ethanone

C14H22O3 — CID 102082073

IUPAC1-[(3aR,8aS)-3-(methoxymethoxy)-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-yl]ethanone
SMILESCOCOC1=CC[C@@H]2CCCCC[C@]12C(C)=O
InChIInChI=1S/C14H22O3/c1-11(15)14-9-5-3-4-6-12(14)7-8-13(14)17-10-16-2/h8,12H,3-7,9-10H2,1-2H3/t12-,14+/m0/s1
InChIKeyBEFIVOFTDVDNDH-GXTWGEPZSA-N
MW238.33 g/mol
LogP3.05
Rot. Bonds4

About 1-[(3aR,8aS)-3-(methoxymethoxy)-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-yl]ethanone

1-[(3aR,8aS)-3-(methoxymethoxy)-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-yl]ethanone (PubChem CID 102082073) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-[(3aR,8aS)-3-(methoxymethoxy)-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,8aS)-3-(methoxymethoxy)-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-yl]ethanone
PubChem CID102082073
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name1-[(3aR,8aS)-3-(methoxymethoxy)-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-yl]ethanone
SMILESCOCOC1=CC[C@@H]2CCCCC[C@]12C(C)=O
InChIInChI=1S/C14H22O3/c1-11(15)14-9-5-3-4-6-12(14)7-8-13(14)17-10-16-2/h8,12H,3-7,9-10H2,1-2H3/t12-,14+/m0/s1
InChIKeyBEFIVOFTDVDNDH-GXTWGEPZSA-N
XLogP3.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.05
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,8aS)-3-(methoxymethoxy)-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-yl]ethanone?
The IUPAC name of 1-[(3aR,8aS)-3-(methoxymethoxy)-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-yl]ethanone (CID 102082073) is 1-[(3aR,8aS)-3-(methoxymethoxy)-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-yl]ethanone.
What is the SMILES notation for 1-[(3aR,8aS)-3-(methoxymethoxy)-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-yl]ethanone?
The canonical SMILES for 1-[(3aR,8aS)-3-(methoxymethoxy)-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-yl]ethanone is COCOC1=CC[C@@H]2CCCCC[C@]12C(C)=O.
What is the InChIKey of 1-[(3aR,8aS)-3-(methoxymethoxy)-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-yl]ethanone?
The InChIKey is BEFIVOFTDVDNDH-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H22O3/c1-11(15)14-9-5-3-4-6-12(14)7-8-13(14)17-10-16-2/h8,12H,3-7,9-10H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of 1-[(3aR,8aS)-3-(methoxymethoxy)-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-yl]ethanone?
1-[(3aR,8aS)-3-(methoxymethoxy)-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-yl]ethanone has a molecular weight of 238.33 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,8aS)-3-(methoxymethoxy)-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-yl]ethanone is sourced from PubChem (CID 102082073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).