(1S,5R)-1-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one

C8H8O2 — CID 12936374

IUPAC(1S,5R)-1-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one
SMILESCO[C@@]12C=C[C@@H]1C=CC2=O
InChIInChI=1S/C8H8O2/c1-10-8-5-4-6(8)2-3-7(8)9/h2-6H,1H3/t6-,8-/m0/s1
InChIKeyPNYMMHHZHYHMHM-XPUUQOCRSA-N
MW136.15 g/mol
LogP0.70
Rot. Bonds1

About (1S,5R)-1-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one

(1S,5R)-1-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one (PubChem CID 12936374) has the molecular formula C8H8O2 and a molecular weight of 136.15 g/mol. Its IUPAC name is (1S,5R)-1-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one.

Molecular Properties

Compound Name(1S,5R)-1-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one
PubChem CID12936374
Molecular FormulaC8H8O2
Molecular Weight136.15 g/mol
Exact Mass136.05
IUPAC Name(1S,5R)-1-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one
SMILESCO[C@@]12C=C[C@@H]1C=CC2=O
InChIInChI=1S/C8H8O2/c1-10-8-5-4-6(8)2-3-7(8)9/h2-6H,1H3/t6-,8-/m0/s1
InChIKeyPNYMMHHZHYHMHM-XPUUQOCRSA-N
XLogP0.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Methoxybicyclo(3.2.0)hepta-3,6-dien-2-one
CID 134779
5-Methoxybicyclo[3,2,0)hepta-3,6-diene-2-one
CID 86250274
1-Methoxybicyclo[3.2.0]hepta-3,5-dien-2-one
CID 139683093
2-Propan-2-yl-6,6-bis(prop-2-enyl)pyran-3-one
CID 11975720
7-Propan-2-yl-6-oxaspiro[4.5]deca-2,9-dien-8-one
CID 11975722
(2-Oxo-1-bicyclo[3.2.0]hepta-3,6-dienyl) acetate
CID 12719135
(1R,5S)-1-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one
CID 12936375
1-Ethoxybicyclo[3.2.0]hepta-3,6-dien-2-one
CID 13674082
1-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one
CID 15498280
1-(2-Methylbutoxy)bicyclo[3.2.0]hepta-3,6-dien-2-one
CID 85778932
1-Propan-2-yloxybicyclo[3.2.0]hepta-3,6-dien-2-one
CID 101027128
(2R)-2-propan-2-yl-6,6-bis(prop-2-enyl)pyran-3-one
CID 102145188

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one?
The IUPAC name of (1S,5R)-1-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one (CID 12936374) is (1S,5R)-1-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one.
What is the SMILES notation for (1S,5R)-1-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one?
The canonical SMILES for (1S,5R)-1-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one is CO[C@@]12C=C[C@@H]1C=CC2=O.
What is the InChIKey of (1S,5R)-1-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one?
The InChIKey is PNYMMHHZHYHMHM-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H8O2/c1-10-8-5-4-6(8)2-3-7(8)9/h2-6H,1H3/t6-,8-/m0/s1.
What are the key properties of (1S,5R)-1-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one?
(1S,5R)-1-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one has a molecular weight of 136.15 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one is sourced from PubChem (CID 12936374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).