1,8-dihydroxy-3a,6-dimethyl-1-propan-2-yl-3,7,8,8a-tetrahydro-2H-azulen-4-one

C15H24O3 — CID 14239510

IUPAC1,8-dihydroxy-3a,6-dimethyl-1-propan-2-yl-3,7,8,8a-tetrahydro-2H-azulen-4-one
SMILESCC1=CC(=O)C2(C)CCC(O)(C(C)C)C2C(O)C1
InChIInChI=1S/C15H24O3/c1-9(2)15(18)6-5-14(4)12(17)8-10(3)7-11(16)13(14)15/h8-9,11,13,16,18H,5-7H2,1-4H3
InChIKeyIDUCKAORVITGQK-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.07
Rot. Bonds1

About 1,8-dihydroxy-3a,6-dimethyl-1-propan-2-yl-3,7,8,8a-tetrahydro-2H-azulen-4-one

1,8-dihydroxy-3a,6-dimethyl-1-propan-2-yl-3,7,8,8a-tetrahydro-2H-azulen-4-one (PubChem CID 14239510) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 1,8-dihydroxy-3a,6-dimethyl-1-propan-2-yl-3,7,8,8a-tetrahydro-2H-azulen-4-one.

Molecular Properties

Compound Name1,8-dihydroxy-3a,6-dimethyl-1-propan-2-yl-3,7,8,8a-tetrahydro-2H-azulen-4-one
PubChem CID14239510
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name1,8-dihydroxy-3a,6-dimethyl-1-propan-2-yl-3,7,8,8a-tetrahydro-2H-azulen-4-one
SMILESCC1=CC(=O)C2(C)CCC(O)(C(C)C)C2C(O)C1
InChIInChI=1S/C15H24O3/c1-9(2)15(18)6-5-14(4)12(17)8-10(3)7-11(16)13(14)15/h8-9,11,13,16,18H,5-7H2,1-4H3
InChIKeyIDUCKAORVITGQK-UHFFFAOYSA-N
XLogP2.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1,8-dihydroxy-3a,6-dimethyl-1-propan-2-yl-3,7,8,8a-tetrahydro-2H-azulen-4-one with MolForge

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Related Compounds

3-Hydroxy-3,8-dimethyl-5-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-one
CID 5320710
Procurcumenol
CID 189061
Procurcumadiol
CID 14633012
Lapidine
CID 11872435
3,3a-Dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,4,8a-tetrahydroazulen-6-one
CID 14633011
Lapidin
CID 6440625
Bldkdcbsdhbtfv-bbizwxpbsa-
CID 10610694
(3R,3aR,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,8-tetrahydroazulene-4,7-dione
CID 11207454
(3R,3aR,8aS)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,7,8-tetrahydro-1H-azulen-4-one
CID 11447717
(1S,2S,3aS,9E,12Z)-2-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,7,8,11-hexahydro-1H-cyclopenta[11]annulen-5-one
CID 16091540
10Beta-Hydroxyisodauc-6-En-14-Al
CID 46849806
(3S,3aS,8aR)-3-hydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
CID 71578717

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-3a,6-dimethyl-1-propan-2-yl-3,7,8,8a-tetrahydro-2H-azulen-4-one?
The IUPAC name of 1,8-dihydroxy-3a,6-dimethyl-1-propan-2-yl-3,7,8,8a-tetrahydro-2H-azulen-4-one (CID 14239510) is 1,8-dihydroxy-3a,6-dimethyl-1-propan-2-yl-3,7,8,8a-tetrahydro-2H-azulen-4-one.
What is the SMILES notation for 1,8-dihydroxy-3a,6-dimethyl-1-propan-2-yl-3,7,8,8a-tetrahydro-2H-azulen-4-one?
The canonical SMILES for 1,8-dihydroxy-3a,6-dimethyl-1-propan-2-yl-3,7,8,8a-tetrahydro-2H-azulen-4-one is CC1=CC(=O)C2(C)CCC(O)(C(C)C)C2C(O)C1.
What is the InChIKey of 1,8-dihydroxy-3a,6-dimethyl-1-propan-2-yl-3,7,8,8a-tetrahydro-2H-azulen-4-one?
The InChIKey is IDUCKAORVITGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-9(2)15(18)6-5-14(4)12(17)8-10(3)7-11(16)13(14)15/h8-9,11,13,16,18H,5-7H2,1-4H3.
What are the key properties of 1,8-dihydroxy-3a,6-dimethyl-1-propan-2-yl-3,7,8,8a-tetrahydro-2H-azulen-4-one?
1,8-dihydroxy-3a,6-dimethyl-1-propan-2-yl-3,7,8,8a-tetrahydro-2H-azulen-4-one has a molecular weight of 252.35 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-3a,6-dimethyl-1-propan-2-yl-3,7,8,8a-tetrahydro-2H-azulen-4-one is sourced from PubChem (CID 14239510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).