(1S,6R)-7-methoxy-8-methylidenebicyclo[4.2.0]octan-2-one

C10H14O2 — CID 117071156

IUPAC(1S,6R)-7-methoxy-8-methylidenebicyclo[4.2.0]octan-2-one
SMILESC=C1C(OC)[C@@H]2CCCC(=O)[C@H]12
InChIInChI=1S/C10H14O2/c1-6-9-7(10(6)12-2)4-3-5-8(9)11/h7,9-10H,1,3-5H2,2H3/t7-,9-,10?/m1/s1
InChIKeyBPXQGLQCOIEVBN-QVSNTAFXSA-N
MW166.22 g/mol
LogP1.56
Rot. Bonds1

About (1S,6R)-7-methoxy-8-methylidenebicyclo[4.2.0]octan-2-one

(1S,6R)-7-methoxy-8-methylidenebicyclo[4.2.0]octan-2-one (PubChem CID 117071156) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1S,6R)-7-methoxy-8-methylidenebicyclo[4.2.0]octan-2-one.

Molecular Properties

Compound Name(1S,6R)-7-methoxy-8-methylidenebicyclo[4.2.0]octan-2-one
PubChem CID117071156
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1S,6R)-7-methoxy-8-methylidenebicyclo[4.2.0]octan-2-one
SMILESC=C1C(OC)[C@@H]2CCCC(=O)[C@H]12
InChIInChI=1S/C10H14O2/c1-6-9-7(10(6)12-2)4-3-5-8(9)11/h7,9-10H,1,3-5H2,2H3/t7-,9-,10?/m1/s1
InChIKeyBPXQGLQCOIEVBN-QVSNTAFXSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.56
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

3-bromo-2-methoxycyclohexan-1-one
CID 10375716
trans-(1S,2S)-2-methoxy-3-oxocyclohexane-1-carboxylic acid
CID 10773514
(4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
CID 100937087
(4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
CID 98159453
(4aR,4bR,8aR,10aR)-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,8-dione
CID 102156481
(1S,3aR,7aR)-1-methoxy-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
CID 15724631
2-[(1R,2S)-2-methoxycyclohexyl]cyclohexan-1-one
CID 101057630
3,4,4a,4b,5,6,7,8,8a,8b-decahydro-2H-biphenylen-1-one
CID 130029702
N-methoxy-N-methyl-2-oxocyclohexane-1-carboxamide
CID 11789909
(3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 10534861
methyl (4aR,5R,6R,10aR)-5-methyl-10-oxo-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulene-6-carboxylate
CID 22298152
(3aS,7aS)-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one
CID 165351330

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-7-methoxy-8-methylidenebicyclo[4.2.0]octan-2-one?
The IUPAC name of (1S,6R)-7-methoxy-8-methylidenebicyclo[4.2.0]octan-2-one (CID 117071156) is (1S,6R)-7-methoxy-8-methylidenebicyclo[4.2.0]octan-2-one.
What is the SMILES notation for (1S,6R)-7-methoxy-8-methylidenebicyclo[4.2.0]octan-2-one?
The canonical SMILES for (1S,6R)-7-methoxy-8-methylidenebicyclo[4.2.0]octan-2-one is C=C1C(OC)[C@@H]2CCCC(=O)[C@H]12.
What is the InChIKey of (1S,6R)-7-methoxy-8-methylidenebicyclo[4.2.0]octan-2-one?
The InChIKey is BPXQGLQCOIEVBN-QVSNTAFXSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-9-7(10(6)12-2)4-3-5-8(9)11/h7,9-10H,1,3-5H2,2H3/t7-,9-,10?/m1/s1.
What are the key properties of (1S,6R)-7-methoxy-8-methylidenebicyclo[4.2.0]octan-2-one?
(1S,6R)-7-methoxy-8-methylidenebicyclo[4.2.0]octan-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-7-methoxy-8-methylidenebicyclo[4.2.0]octan-2-one is sourced from PubChem (CID 117071156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).