1-[(6Z)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[b]furan-3-yl]ethanone

C13H18O2 — CID 10560215

IUPAC1-[(6Z)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[b]furan-3-yl]ethanone
SMILESCC(=O)C1=C(C)OC2CC/C=C\CCC12
InChIInChI=1S/C13H18O2/c1-9(14)13-10(2)15-12-8-6-4-3-5-7-11(12)13/h3-4,11-12H,5-8H2,1-2H3/b4-3-
InChIKeyMLSKQBNESXKKFP-ARJAWSKDSA-N
MW206.28 g/mol
LogP2.99
Rot. Bonds1

About 1-[(6Z)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[b]furan-3-yl]ethanone

1-[(6Z)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[b]furan-3-yl]ethanone (PubChem CID 10560215) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-[(6Z)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[b]furan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(6Z)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[b]furan-3-yl]ethanone
PubChem CID10560215
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-[(6Z)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[b]furan-3-yl]ethanone
SMILESCC(=O)C1=C(C)OC2CC/C=C\CCC12
InChIInChI=1S/C13H18O2/c1-9(14)13-10(2)15-12-8-6-4-3-5-7-11(12)13/h3-4,11-12H,5-8H2,1-2H3/b4-3-
InChIKeyMLSKQBNESXKKFP-ARJAWSKDSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6Z)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[b]furan-3-yl]ethanone?
The IUPAC name of 1-[(6Z)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[b]furan-3-yl]ethanone (CID 10560215) is 1-[(6Z)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[b]furan-3-yl]ethanone.
What is the SMILES notation for 1-[(6Z)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[b]furan-3-yl]ethanone?
The canonical SMILES for 1-[(6Z)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[b]furan-3-yl]ethanone is CC(=O)C1=C(C)OC2CC/C=C\CCC12.
What is the InChIKey of 1-[(6Z)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[b]furan-3-yl]ethanone?
The InChIKey is MLSKQBNESXKKFP-ARJAWSKDSA-N. The full InChI is InChI=1S/C13H18O2/c1-9(14)13-10(2)15-12-8-6-4-3-5-7-11(12)13/h3-4,11-12H,5-8H2,1-2H3/b4-3-.
What are the key properties of 1-[(6Z)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[b]furan-3-yl]ethanone?
1-[(6Z)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[b]furan-3-yl]ethanone has a molecular weight of 206.28 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6Z)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[b]furan-3-yl]ethanone is sourced from PubChem (CID 10560215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).