(8aR)-2-methoxy-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one

C11H18O2 — CID 135075734

IUPAC(8aR)-2-methoxy-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
SMILESCOC1CC2C(=O)CCCC[C@@H]2C1
InChIInChI=1S/C11H18O2/c1-13-9-6-8-4-2-3-5-11(12)10(8)7-9/h8-10H,2-7H2,1H3/t8-,9?,10?/m1/s1
InChIKeyQMTBVBMMKXYQGI-XNWIYYODSA-N
MW182.26 g/mol
LogP2.17
Rot. Bonds1

About (8aR)-2-methoxy-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one

(8aR)-2-methoxy-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one (PubChem CID 135075734) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (8aR)-2-methoxy-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one.

Molecular Properties

Compound Name(8aR)-2-methoxy-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
PubChem CID135075734
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(8aR)-2-methoxy-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
SMILESCOC1CC2C(=O)CCCC[C@@H]2C1
InChIInChI=1S/C11H18O2/c1-13-9-6-8-4-2-3-5-11(12)10(8)7-9/h8-10H,2-7H2,1H3/t8-,9?,10?/m1/s1
InChIKeyQMTBVBMMKXYQGI-XNWIYYODSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8aR)-2-methoxy-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one?
The IUPAC name of (8aR)-2-methoxy-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one (CID 135075734) is (8aR)-2-methoxy-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one.
What is the SMILES notation for (8aR)-2-methoxy-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one?
The canonical SMILES for (8aR)-2-methoxy-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one is COC1CC2C(=O)CCCC[C@@H]2C1.
What is the InChIKey of (8aR)-2-methoxy-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one?
The InChIKey is QMTBVBMMKXYQGI-XNWIYYODSA-N. The full InChI is InChI=1S/C11H18O2/c1-13-9-6-8-4-2-3-5-11(12)10(8)7-9/h8-10H,2-7H2,1H3/t8-,9?,10?/m1/s1.
What are the key properties of (8aR)-2-methoxy-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one?
(8aR)-2-methoxy-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one has a molecular weight of 182.26 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-methoxy-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one is sourced from PubChem (CID 135075734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).