(3S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2-dihydroazulen-6-one

C15H20O3 — CID 71725705

IUPAC(3S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2-dihydroazulen-6-one
SMILESCc1cc(=O)c(C(C)(C)O)cc2c1CC[C@]2(C)O
InChIInChI=1S/C15H20O3/c1-9-7-13(16)12(14(2,3)17)8-11-10(9)5-6-15(11,4)18/h7-8,17-18H,5-6H2,1-4H3/t15-/m0/s1
InChIKeyUAZYAJBTXBHEAB-HNNXBMFYSA-N
MW248.32 g/mol
LogP1.74
Rot. Bonds1

About (3S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2-dihydroazulen-6-one

(3S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2-dihydroazulen-6-one (PubChem CID 71725705) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2-dihydroazulen-6-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2-dihydroazulen-6-one
PubChem CID71725705
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2-dihydroazulen-6-one
SMILESCc1cc(=O)c(C(C)(C)O)cc2c1CC[C@]2(C)O
InChIInChI=1S/C15H20O3/c1-9-7-13(16)12(14(2,3)17)8-11-10(9)5-6-15(11,4)18/h7-8,17-18H,5-6H2,1-4H3/t15-/m0/s1
InChIKeyUAZYAJBTXBHEAB-HNNXBMFYSA-N
XLogP1.74
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2-dihydroazulen-6-one?
The IUPAC name of (3S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2-dihydroazulen-6-one (CID 71725705) is (3S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2-dihydroazulen-6-one.
What is the SMILES notation for (3S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2-dihydroazulen-6-one?
The canonical SMILES for (3S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2-dihydroazulen-6-one is Cc1cc(=O)c(C(C)(C)O)cc2c1CC[C@]2(C)O.
What is the InChIKey of (3S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2-dihydroazulen-6-one?
The InChIKey is UAZYAJBTXBHEAB-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-7-13(16)12(14(2,3)17)8-11-10(9)5-6-15(11,4)18/h7-8,17-18H,5-6H2,1-4H3/t15-/m0/s1.
What are the key properties of (3S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2-dihydroazulen-6-one?
(3S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2-dihydroazulen-6-one has a molecular weight of 248.32 g/mol, XLogP of 1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2-dihydroazulen-6-one is sourced from PubChem (CID 71725705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).