(3S,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-one

C13H22O2 — CID 71492060

IUPAC(3S,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-one
SMILESCC1(C)CCCC(=O)[C@@H]2[C@H]1CC[C@]2(C)O
InChIInChI=1S/C13H22O2/c1-12(2)7-4-5-10(14)11-9(12)6-8-13(11,3)15/h9,11,15H,4-8H2,1-3H3/t9-,11+,13+/m1/s1
InChIKeyYKVHAJIFHCCPBR-CDMKHQONSA-N
MW210.32 g/mol
LogP2.54
Rot. Bonds

About (3S,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-one

(3S,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-one (PubChem CID 71492060) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (3S,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-one.

Molecular Properties

Compound Name(3S,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-one
PubChem CID71492060
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(3S,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-one
SMILESCC1(C)CCCC(=O)[C@@H]2[C@H]1CC[C@]2(C)O
InChIInChI=1S/C13H22O2/c1-12(2)7-4-5-10(14)11-9(12)6-8-13(11,3)15/h9,11,15H,4-8H2,1-3H3/t9-,11+,13+/m1/s1
InChIKeyYKVHAJIFHCCPBR-CDMKHQONSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-one?
The IUPAC name of (3S,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-one (CID 71492060) is (3S,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-one.
What is the SMILES notation for (3S,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-one?
The canonical SMILES for (3S,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-one is CC1(C)CCCC(=O)[C@@H]2[C@H]1CC[C@]2(C)O.
What is the InChIKey of (3S,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-one?
The InChIKey is YKVHAJIFHCCPBR-CDMKHQONSA-N. The full InChI is InChI=1S/C13H22O2/c1-12(2)7-4-5-10(14)11-9(12)6-8-13(11,3)15/h9,11,15H,4-8H2,1-3H3/t9-,11+,13+/m1/s1.
What are the key properties of (3S,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-one?
(3S,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-one has a molecular weight of 210.32 g/mol, XLogP of 2.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-one is sourced from PubChem (CID 71492060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).