(3R,8R)-3-hydroxy-3,8-dimethyl-5-propan-2-yl-2,6,7,8-tetrahydroazulen-1-one

C15H22O2 — CID 163110698

IUPAC(3R,8R)-3-hydroxy-3,8-dimethyl-5-propan-2-yl-2,6,7,8-tetrahydroazulen-1-one
SMILESCC(C)C1=CC2=C(C(=O)C[C@@]2(C)O)[C@H](C)CC1
InChIInChI=1S/C15H22O2/c1-9(2)11-6-5-10(3)14-12(7-11)15(4,17)8-13(14)16/h7,9-10,17H,5-6,8H2,1-4H3/t10-,15-/m1/s1
InChIKeyLCQMNDUQIYLJLG-MEBBXXQBSA-N
MW234.34 g/mol
LogP3.02
Rot. Bonds1

About (3R,8R)-3-hydroxy-3,8-dimethyl-5-propan-2-yl-2,6,7,8-tetrahydroazulen-1-one

(3R,8R)-3-hydroxy-3,8-dimethyl-5-propan-2-yl-2,6,7,8-tetrahydroazulen-1-one (PubChem CID 163110698) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3R,8R)-3-hydroxy-3,8-dimethyl-5-propan-2-yl-2,6,7,8-tetrahydroazulen-1-one.

Molecular Properties

Compound Name(3R,8R)-3-hydroxy-3,8-dimethyl-5-propan-2-yl-2,6,7,8-tetrahydroazulen-1-one
PubChem CID163110698
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3R,8R)-3-hydroxy-3,8-dimethyl-5-propan-2-yl-2,6,7,8-tetrahydroazulen-1-one
SMILESCC(C)C1=CC2=C(C(=O)C[C@@]2(C)O)[C@H](C)CC1
InChIInChI=1S/C15H22O2/c1-9(2)11-6-5-10(3)14-12(7-11)15(4,17)8-13(14)16/h7,9-10,17H,5-6,8H2,1-4H3/t10-,15-/m1/s1
InChIKeyLCQMNDUQIYLJLG-MEBBXXQBSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,8R)-3-hydroxy-3,8-dimethyl-5-propan-2-yl-2,6,7,8-tetrahydroazulen-1-one?
The IUPAC name of (3R,8R)-3-hydroxy-3,8-dimethyl-5-propan-2-yl-2,6,7,8-tetrahydroazulen-1-one (CID 163110698) is (3R,8R)-3-hydroxy-3,8-dimethyl-5-propan-2-yl-2,6,7,8-tetrahydroazulen-1-one.
What is the SMILES notation for (3R,8R)-3-hydroxy-3,8-dimethyl-5-propan-2-yl-2,6,7,8-tetrahydroazulen-1-one?
The canonical SMILES for (3R,8R)-3-hydroxy-3,8-dimethyl-5-propan-2-yl-2,6,7,8-tetrahydroazulen-1-one is CC(C)C1=CC2=C(C(=O)C[C@@]2(C)O)[C@H](C)CC1.
What is the InChIKey of (3R,8R)-3-hydroxy-3,8-dimethyl-5-propan-2-yl-2,6,7,8-tetrahydroazulen-1-one?
The InChIKey is LCQMNDUQIYLJLG-MEBBXXQBSA-N. The full InChI is InChI=1S/C15H22O2/c1-9(2)11-6-5-10(3)14-12(7-11)15(4,17)8-13(14)16/h7,9-10,17H,5-6,8H2,1-4H3/t10-,15-/m1/s1.
What are the key properties of (3R,8R)-3-hydroxy-3,8-dimethyl-5-propan-2-yl-2,6,7,8-tetrahydroazulen-1-one?
(3R,8R)-3-hydroxy-3,8-dimethyl-5-propan-2-yl-2,6,7,8-tetrahydroazulen-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R)-3-hydroxy-3,8-dimethyl-5-propan-2-yl-2,6,7,8-tetrahydroazulen-1-one is sourced from PubChem (CID 163110698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).