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

C15H20O2 — CID 164611810

IUPAC(1S)-1-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one
SMILESCc1c2c(cc(C(C)C)cc1=O)[C@@](C)(O)CC2
InChIInChI=1S/C15H20O2/c1-9(2)11-7-13-12(5-6-15(13,4)17)10(3)14(16)8-11/h7-9,17H,5-6H2,1-4H3/t15-/m0/s1
InChIKeyOESLLPBWSSEWIM-HNNXBMFYSA-N
MW232.32 g/mol
LogP2.63
Rot. Bonds1

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

(1S)-1-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one (PubChem CID 164611810) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (1S)-1-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one.

Molecular Properties

Compound Name(1S)-1-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one
PubChem CID164611810
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(1S)-1-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one
SMILESCc1c2c(cc(C(C)C)cc1=O)[C@@](C)(O)CC2
InChIInChI=1S/C15H20O2/c1-9(2)11-7-13-12(5-6-15(13,4)17)10(3)14(16)8-11/h7-9,17H,5-6H2,1-4H3/t15-/m0/s1
InChIKeyOESLLPBWSSEWIM-HNNXBMFYSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,3R)-3-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one
CID 164614613
(3S)-3-hydroxy-3,8-dimethyl-5-propan-2-yl-1,2-dihydroazulen-6-one
CID 145954708
(1S,3S)-3-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one
CID 164610014
(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-1,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one
CID 164617530
(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
(1S,3R)-3,6-dihydroxy-3-methyl-1-(2-methylprop-1-enyl)-1,2-dihydroazulen-5-one
CID 101821346
3,6-Dihydroxy-3-methyl-1-(2-methylprop-1-enyl)-1,2-dihydroazulen-5-one
CID 12302852
8a-Hydroxy-3,8-dimethyl-5-propan-2-ylazulen-1-one
CID 15194292
3-Bromo-1-hydroxy-1,4-dimethyl-7-propan-2-ylazulen-5-one
CID 15768225

Frequently Asked Questions

What is the IUPAC name of (1S)-1-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one?
The IUPAC name of (1S)-1-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one (CID 164611810) is (1S)-1-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one.
What is the SMILES notation for (1S)-1-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one?
The canonical SMILES for (1S)-1-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one is Cc1c2c(cc(C(C)C)cc1=O)[C@@](C)(O)CC2.
What is the InChIKey of (1S)-1-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one?
The InChIKey is OESLLPBWSSEWIM-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H20O2/c1-9(2)11-7-13-12(5-6-15(13,4)17)10(3)14(16)8-11/h7-9,17H,5-6H2,1-4H3/t15-/m0/s1.
What are the key properties of (1S)-1-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one?
(1S)-1-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one has a molecular weight of 232.32 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one is sourced from PubChem (CID 164611810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).