3,4-dihydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-1,2,3,3a,5,8a-hexahydroazulen-6-one

C15H24O4 — CID 163174558

IUPAC3,4-dihydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-1,2,3,3a,5,8a-hexahydroazulen-6-one
SMILESCC(C)C1=CC2C(C)CC(O)C2C(O)(CO)CC1=O
InChIInChI=1S/C15H24O4/c1-8(2)10-5-11-9(3)4-12(17)14(11)15(19,7-16)6-13(10)18/h5,8-9,11-12,14,16-17,19H,4,6-7H2,1-3H3
InChIKeyWSPHPVFQBHZBAZ-UHFFFAOYSA-N
MW268.35 g/mol
LogP0.90
Rot. Bonds2

About 3,4-dihydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-1,2,3,3a,5,8a-hexahydroazulen-6-one

3,4-dihydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-1,2,3,3a,5,8a-hexahydroazulen-6-one (PubChem CID 163174558) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-1,2,3,3a,5,8a-hexahydroazulen-6-one.

Molecular Properties

Compound Name3,4-dihydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-1,2,3,3a,5,8a-hexahydroazulen-6-one
PubChem CID163174558
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name3,4-dihydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-1,2,3,3a,5,8a-hexahydroazulen-6-one
SMILESCC(C)C1=CC2C(C)CC(O)C2C(O)(CO)CC1=O
InChIInChI=1S/C15H24O4/c1-8(2)10-5-11-9(3)4-12(17)14(11)15(19,7-16)6-13(10)18/h5,8-9,11-12,14,16-17,19H,4,6-7H2,1-3H3
InChIKeyWSPHPVFQBHZBAZ-UHFFFAOYSA-N
XLogP0.90
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,3R,3aS,6R,8S,8aS)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-2,3,3a,6,7,8a-hexahydro-1H-azulene-1,6,8-triol
CID 146682414
4,5-dihydroxy-5-methyl-2-propan-2-ylcyclohex-2-en-1-one
CID 101412329
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexan-1-one
CID 25201795
4-[(1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl)oxy]-2-methylbut-2-enoic acid
CID 162937919
4,5-dimethylcyclohexane-1,2-diol
CID 13429582
(3aR,4R,6S,7aS)-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one
CID 10559805
4-hydroxy-5-methyl-2-propan-2-ylcyclohexan-1-one
CID 525916
(1R,1aS,4S,4aR,6R,7R,7aS,7bR)-4,6-dihydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one
CID 122211383
(4S,5S)-4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one
CID 139586018
4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one
CID 162851576
(1R,2S,3S,4R)-1,4-bis(hydroxymethyl)cyclopentane-1,2,3,4-tetrol
CID 54199383
(1S,2S,4S)-1-(hydroxymethyl)-4-methylcyclopentane-1,2-diol
CID 54195839

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-1,2,3,3a,5,8a-hexahydroazulen-6-one?
The IUPAC name of 3,4-dihydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-1,2,3,3a,5,8a-hexahydroazulen-6-one (CID 163174558) is 3,4-dihydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-1,2,3,3a,5,8a-hexahydroazulen-6-one.
What is the SMILES notation for 3,4-dihydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-1,2,3,3a,5,8a-hexahydroazulen-6-one?
The canonical SMILES for 3,4-dihydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-1,2,3,3a,5,8a-hexahydroazulen-6-one is CC(C)C1=CC2C(C)CC(O)C2C(O)(CO)CC1=O.
What is the InChIKey of 3,4-dihydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-1,2,3,3a,5,8a-hexahydroazulen-6-one?
The InChIKey is WSPHPVFQBHZBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-8(2)10-5-11-9(3)4-12(17)14(11)15(19,7-16)6-13(10)18/h5,8-9,11-12,14,16-17,19H,4,6-7H2,1-3H3.
What are the key properties of 3,4-dihydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-1,2,3,3a,5,8a-hexahydroazulen-6-one?
3,4-dihydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-1,2,3,3a,5,8a-hexahydroazulen-6-one has a molecular weight of 268.35 g/mol, XLogP of 0.90, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-1,2,3,3a,5,8a-hexahydroazulen-6-one is sourced from PubChem (CID 163174558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).