(3S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3-dihydroazulene-1,6-dione

C15H18O3 — CID 122178942

IUPAC(3S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3-dihydroazulene-1,6-dione
SMILESCc1cc(=O)c(C(C)(C)O)cc2c1C(=O)C[C@@H]2C
InChIInChI=1S/C15H18O3/c1-8-5-13(17)14-9(2)6-12(16)11(7-10(8)14)15(3,4)18/h6-8,18H,5H2,1-4H3/t8-/m0/s1
InChIKeyJMGWWMUDJRIRKN-QMMMGPOBSA-N
MW246.31 g/mol
LogP2.27
Rot. Bonds1

About (3S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3-dihydroazulene-1,6-dione

(3S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3-dihydroazulene-1,6-dione (PubChem CID 122178942) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3-dihydroazulene-1,6-dione.

Molecular Properties

Compound Name(3S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3-dihydroazulene-1,6-dione
PubChem CID122178942
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3-dihydroazulene-1,6-dione
SMILESCc1cc(=O)c(C(C)(C)O)cc2c1C(=O)C[C@@H]2C
InChIInChI=1S/C15H18O3/c1-8-5-13(17)14-9(2)6-12(16)11(7-10(8)14)15(3,4)18/h6-8,18H,5H2,1-4H3/t8-/m0/s1
InChIKeyJMGWWMUDJRIRKN-QMMMGPOBSA-N
XLogP2.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2-dihydroazulen-6-one
CID 71725705
Heyneanone D
CID 71578716
Curcumadionol
CID 73356517
(3S)-3-hydroxy-3,8-dimethyl-5-propan-2-yl-1,2-dihydroazulen-6-one
CID 145954708
Nardoguaianone J
CID 5320011
Nardoguaianone K
CID 5320012
(8S,8aS)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-6,7,8,8a-tetrahydro-1H-azulen-2-one
CID 15380738
(3aS,5R,8R,8aS)-3a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydroazulen-1-one
CID 44604951
(3R,8R)-8-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,6,7-tetrahydroazulen-1-one
CID 15884948
(3R,8S)-8-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,6,7-tetrahydroazulen-1-one
CID 15884949
Alterbrasone
CID 139591579
(3aS,5R,8S,8aS)-3a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydroazulen-1-one
CID 162872429

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3-dihydroazulene-1,6-dione?
The IUPAC name of (3S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3-dihydroazulene-1,6-dione (CID 122178942) is (3S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3-dihydroazulene-1,6-dione.
What is the SMILES notation for (3S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3-dihydroazulene-1,6-dione?
The canonical SMILES for (3S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3-dihydroazulene-1,6-dione is Cc1cc(=O)c(C(C)(C)O)cc2c1C(=O)C[C@@H]2C.
What is the InChIKey of (3S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3-dihydroazulene-1,6-dione?
The InChIKey is JMGWWMUDJRIRKN-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H18O3/c1-8-5-13(17)14-9(2)6-12(16)11(7-10(8)14)15(3,4)18/h6-8,18H,5H2,1-4H3/t8-/m0/s1.
What are the key properties of (3S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3-dihydroazulene-1,6-dione?
(3S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3-dihydroazulene-1,6-dione has a molecular weight of 246.31 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3-dihydroazulene-1,6-dione is sourced from PubChem (CID 122178942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).