(1S,4aS,9aR)-1-methoxy-1,4,4a,6,7,8,9,9a-octahydrobenzo[7]annulen-5-one

C12H18O2 — CID 134992228

IUPAC(1S,4aS,9aR)-1-methoxy-1,4,4a,6,7,8,9,9a-octahydrobenzo[7]annulen-5-one
SMILESCO[C@H]1C=CC[C@@H]2C(=O)CCCC[C@@H]12
InChIInChI=1S/C12H18O2/c1-14-12-8-4-6-9-10(12)5-2-3-7-11(9)13/h4,8-10,12H,2-3,5-7H2,1H3/t9-,10+,12-/m0/s1
InChIKeyCGRVWHAABDYRLY-UMNHJUIQSA-N
MW194.27 g/mol
LogP2.34
Rot. Bonds1

About (1S,4aS,9aR)-1-methoxy-1,4,4a,6,7,8,9,9a-octahydrobenzo[7]annulen-5-one

(1S,4aS,9aR)-1-methoxy-1,4,4a,6,7,8,9,9a-octahydrobenzo[7]annulen-5-one (PubChem CID 134992228) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1S,4aS,9aR)-1-methoxy-1,4,4a,6,7,8,9,9a-octahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name(1S,4aS,9aR)-1-methoxy-1,4,4a,6,7,8,9,9a-octahydrobenzo[7]annulen-5-one
PubChem CID134992228
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1S,4aS,9aR)-1-methoxy-1,4,4a,6,7,8,9,9a-octahydrobenzo[7]annulen-5-one
SMILESCO[C@H]1C=CC[C@@H]2C(=O)CCCC[C@@H]12
InChIInChI=1S/C12H18O2/c1-14-12-8-4-6-9-10(12)5-2-3-7-11(9)13/h4,8-10,12H,2-3,5-7H2,1H3/t9-,10+,12-/m0/s1
InChIKeyCGRVWHAABDYRLY-UMNHJUIQSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.34
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 (1S,4aS,9aR)-1-methoxy-1,4,4a,6,7,8,9,9a-octahydrobenzo[7]annulen-5-one?
The IUPAC name of (1S,4aS,9aR)-1-methoxy-1,4,4a,6,7,8,9,9a-octahydrobenzo[7]annulen-5-one (CID 134992228) is (1S,4aS,9aR)-1-methoxy-1,4,4a,6,7,8,9,9a-octahydrobenzo[7]annulen-5-one.
What is the SMILES notation for (1S,4aS,9aR)-1-methoxy-1,4,4a,6,7,8,9,9a-octahydrobenzo[7]annulen-5-one?
The canonical SMILES for (1S,4aS,9aR)-1-methoxy-1,4,4a,6,7,8,9,9a-octahydrobenzo[7]annulen-5-one is CO[C@H]1C=CC[C@@H]2C(=O)CCCC[C@@H]12.
What is the InChIKey of (1S,4aS,9aR)-1-methoxy-1,4,4a,6,7,8,9,9a-octahydrobenzo[7]annulen-5-one?
The InChIKey is CGRVWHAABDYRLY-UMNHJUIQSA-N. The full InChI is InChI=1S/C12H18O2/c1-14-12-8-4-6-9-10(12)5-2-3-7-11(9)13/h4,8-10,12H,2-3,5-7H2,1H3/t9-,10+,12-/m0/s1.
What are the key properties of (1S,4aS,9aR)-1-methoxy-1,4,4a,6,7,8,9,9a-octahydrobenzo[7]annulen-5-one?
(1S,4aS,9aR)-1-methoxy-1,4,4a,6,7,8,9,9a-octahydrobenzo[7]annulen-5-one has a molecular weight of 194.27 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,9aR)-1-methoxy-1,4,4a,6,7,8,9,9a-octahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 134992228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).