(1S,3S)-3-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one

C15H20O2 — CID 164617530

IUPAC(1S,3S)-3-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one
SMILESCc1c2c(cc(C(C)C)cc1=O)[C@@H](C)C[C@@H]2O
InChIInChI=1S/C15H20O2/c1-8(2)11-6-12-9(3)5-14(17)15(12)10(4)13(16)7-11/h6-9,14,17H,5H2,1-4H3/t9-,14-/m0/s1
InChIKeyHMQNHVDGTWSREN-XPTSAGLGSA-N
MW232.32 g/mol
LogP3.02
Rot. Bonds1

About (1S,3S)-3-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one

(1S,3S)-3-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one (PubChem CID 164617530) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (1S,3S)-3-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one.

Molecular Properties

Compound Name(1S,3S)-3-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one
PubChem CID164617530
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(1S,3S)-3-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one
SMILESCc1c2c(cc(C(C)C)cc1=O)[C@@H](C)C[C@@H]2O
InChIInChI=1S/C15H20O2/c1-8(2)11-6-12-9(3)5-14(17)15(12)10(4)13(16)7-11/h6-9,14,17H,5H2,1-4H3/t9-,14-/m0/s1
InChIKeyHMQNHVDGTWSREN-XPTSAGLGSA-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 ≤ 500232.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,3S)-3-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3R)-3-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one
CID 164614613
(1S,3S)-3-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one
CID 164610014
(1S)-1-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one
CID 164611810
(1R)-1-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydroazulen-5-one
CID 164615942
(1S,3R)-3-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one
CID 164616972
(1S,3S)-3-hydroxy-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3-dihydro-1H-azulen-5-one
CID 164619772
(1R,3S)-1,3-dihydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one
CID 164622181
(E)-5-hydroxy-3,7-dimethylnon-3-en-2-one
CID 87291457
(E)-5-hydroxy-3,6-dimethylnon-3-en-2-one
CID 87292070
(E)-5-(1-hydroxyethyl)-7-methyl-3-methylideneoct-4-en-2-one
CID 89058138
5-Hydroxy-3,7-dimethylnon-3-en-2-one
CID 91325237
5-Hydroxy-3,6-dimethylnon-3-en-2-one
CID 123338347

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one?
The IUPAC name of (1S,3S)-3-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one (CID 164617530) is (1S,3S)-3-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one.
What is the SMILES notation for (1S,3S)-3-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one?
The canonical SMILES for (1S,3S)-3-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one is Cc1c2c(cc(C(C)C)cc1=O)[C@@H](C)C[C@@H]2O.
What is the InChIKey of (1S,3S)-3-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one?
The InChIKey is HMQNHVDGTWSREN-XPTSAGLGSA-N. The full InChI is InChI=1S/C15H20O2/c1-8(2)11-6-12-9(3)5-14(17)15(12)10(4)13(16)7-11/h6-9,14,17H,5H2,1-4H3/t9-,14-/m0/s1.
What are the key properties of (1S,3S)-3-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one?
(1S,3S)-3-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one has a molecular weight of 232.32 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 (1S,3S)-3-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one is sourced from PubChem (CID 164617530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).