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

C11H18O2 — CID 11367391

IUPAC(1R,3aR,8R,8aR)-8-hydroxy-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
SMILESC[C@@H]1CC[C@H]2C(=O)CCC[C@@H](O)[C@H]12
InChIInChI=1S/C11H18O2/c1-7-5-6-8-9(12)3-2-4-10(13)11(7)8/h7-8,10-11,13H,2-6H2,1H3/t7-,8+,10-,11-/m1/s1
InChIKeyDPNXGUFOBXNIDH-JZSSXWJLSA-N
MW182.26 g/mol
LogP1.76
Rot. Bonds

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

(1R,3aR,8R,8aR)-8-hydroxy-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one (PubChem CID 11367391) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (1R,3aR,8R,8aR)-8-hydroxy-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one.

Molecular Properties

Compound Name(1R,3aR,8R,8aR)-8-hydroxy-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
PubChem CID11367391
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(1R,3aR,8R,8aR)-8-hydroxy-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
SMILESC[C@@H]1CC[C@H]2C(=O)CCC[C@@H](O)[C@H]12
InChIInChI=1S/C11H18O2/c1-7-5-6-8-9(12)3-2-4-10(13)11(7)8/h7-8,10-11,13H,2-6H2,1H3/t7-,8+,10-,11-/m1/s1
InChIKeyDPNXGUFOBXNIDH-JZSSXWJLSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,8R,8aR)-8-hydroxy-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one?
The IUPAC name of (1R,3aR,8R,8aR)-8-hydroxy-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one (CID 11367391) is (1R,3aR,8R,8aR)-8-hydroxy-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one.
What is the SMILES notation for (1R,3aR,8R,8aR)-8-hydroxy-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one?
The canonical SMILES for (1R,3aR,8R,8aR)-8-hydroxy-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one is C[C@@H]1CC[C@H]2C(=O)CCC[C@@H](O)[C@H]12.
What is the InChIKey of (1R,3aR,8R,8aR)-8-hydroxy-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one?
The InChIKey is DPNXGUFOBXNIDH-JZSSXWJLSA-N. The full InChI is InChI=1S/C11H18O2/c1-7-5-6-8-9(12)3-2-4-10(13)11(7)8/h7-8,10-11,13H,2-6H2,1H3/t7-,8+,10-,11-/m1/s1.
What are the key properties of (1R,3aR,8R,8aR)-8-hydroxy-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one?
(1R,3aR,8R,8aR)-8-hydroxy-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one has a molecular weight of 182.26 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,8R,8aR)-8-hydroxy-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one is sourced from PubChem (CID 11367391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).