(4aS,6S,9aR)-6-methoxy-1,2,3,4,4a,6,7,9a-octahydrobenzo[7]annulen-5-one

C12H18O2 — CID 11521242

IUPAC(4aS,6S,9aR)-6-methoxy-1,2,3,4,4a,6,7,9a-octahydrobenzo[7]annulen-5-one
SMILESCO[C@H]1CC=C[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C12H18O2/c1-14-11-8-4-6-9-5-2-3-7-10(9)12(11)13/h4,6,9-11H,2-3,5,7-8H2,1H3/t9-,10+,11+/m1/s1
InChIKeyKAUOEVDODKLRLN-VWYCJHECSA-N
MW194.27 g/mol
LogP2.34
Rot. Bonds1

About (4aS,6S,9aR)-6-methoxy-1,2,3,4,4a,6,7,9a-octahydrobenzo[7]annulen-5-one

(4aS,6S,9aR)-6-methoxy-1,2,3,4,4a,6,7,9a-octahydrobenzo[7]annulen-5-one (PubChem CID 11521242) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (4aS,6S,9aR)-6-methoxy-1,2,3,4,4a,6,7,9a-octahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name(4aS,6S,9aR)-6-methoxy-1,2,3,4,4a,6,7,9a-octahydrobenzo[7]annulen-5-one
PubChem CID11521242
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(4aS,6S,9aR)-6-methoxy-1,2,3,4,4a,6,7,9a-octahydrobenzo[7]annulen-5-one
SMILESCO[C@H]1CC=C[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C12H18O2/c1-14-11-8-4-6-9-5-2-3-7-10(9)12(11)13/h4,6,9-11H,2-3,5,7-8H2,1H3/t9-,10+,11+/m1/s1
InChIKeyKAUOEVDODKLRLN-VWYCJHECSA-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 (4aS,6S,9aR)-6-methoxy-1,2,3,4,4a,6,7,9a-octahydrobenzo[7]annulen-5-one?
The IUPAC name of (4aS,6S,9aR)-6-methoxy-1,2,3,4,4a,6,7,9a-octahydrobenzo[7]annulen-5-one (CID 11521242) is (4aS,6S,9aR)-6-methoxy-1,2,3,4,4a,6,7,9a-octahydrobenzo[7]annulen-5-one.
What is the SMILES notation for (4aS,6S,9aR)-6-methoxy-1,2,3,4,4a,6,7,9a-octahydrobenzo[7]annulen-5-one?
The canonical SMILES for (4aS,6S,9aR)-6-methoxy-1,2,3,4,4a,6,7,9a-octahydrobenzo[7]annulen-5-one is CO[C@H]1CC=C[C@H]2CCCC[C@@H]2C1=O.
What is the InChIKey of (4aS,6S,9aR)-6-methoxy-1,2,3,4,4a,6,7,9a-octahydrobenzo[7]annulen-5-one?
The InChIKey is KAUOEVDODKLRLN-VWYCJHECSA-N. The full InChI is InChI=1S/C12H18O2/c1-14-11-8-4-6-9-5-2-3-7-10(9)12(11)13/h4,6,9-11H,2-3,5,7-8H2,1H3/t9-,10+,11+/m1/s1.
What are the key properties of (4aS,6S,9aR)-6-methoxy-1,2,3,4,4a,6,7,9a-octahydrobenzo[7]annulen-5-one?
(4aS,6S,9aR)-6-methoxy-1,2,3,4,4a,6,7,9a-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 (4aS,6S,9aR)-6-methoxy-1,2,3,4,4a,6,7,9a-octahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 11521242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).