3,8-dihydroxy-8-(3-hydroxybut-1-enyl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-7-one

C13H20O5 — CID 85248151

IUPAC3,8-dihydroxy-8-(3-hydroxybut-1-enyl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-7-one
SMILESCC(O)C=CC1(O)C2(C)CC(O)CC1(C)C(=O)O2
InChIInChI=1S/C13H20O5/c1-8(14)4-5-13(17)11(2)6-9(15)7-12(13,3)18-10(11)16/h4-5,8-9,14-15,17H,6-7H2,1-3H3
InChIKeyAQSPKQLQWIQRJJ-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.13
Rot. Bonds2

About 3,8-dihydroxy-8-(3-hydroxybut-1-enyl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-7-one

3,8-dihydroxy-8-(3-hydroxybut-1-enyl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 85248151) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3,8-dihydroxy-8-(3-hydroxybut-1-enyl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name3,8-dihydroxy-8-(3-hydroxybut-1-enyl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID85248151
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name3,8-dihydroxy-8-(3-hydroxybut-1-enyl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-7-one
SMILESCC(O)C=CC1(O)C2(C)CC(O)CC1(C)C(=O)O2
InChIInChI=1S/C13H20O5/c1-8(14)4-5-13(17)11(2)6-9(15)7-12(13,3)18-10(11)16/h4-5,8-9,14-15,17H,6-7H2,1-3H3
InChIKeyAQSPKQLQWIQRJJ-UHFFFAOYSA-N
XLogP0.13
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3,8-dihydroxy-8-(3-hydroxybut-1-enyl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-7-one with MolForge

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Related Compounds

(1S,2S,4R)-1-[(3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol
CID 163078564
(1R,5R,8S)-8-hydroxy-8-[(E,3R)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
CID 162949099
(1S,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-6-methoxy-1,5,5-trimethylcyclohexane-1,3-diol
CID 91885086
1-[(E)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexane-1,4-diol
CID 23902364
(1R,2S,3S,6S)-6-[(E,3S)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptane-2,3-diol
CID 11265002
5-[8-hydroxy-1,5-dimethyl-7-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
CID 162987644
cis-(4S,5R)-4-hydroxy-4-(3-hydroxybut-1-enyl)-3,3,5-trimethylcyclohexan-1-one
CID 91486610
(2Z,4E)-3-methyl-5-[(1R,2R,3R,5S,8S)-2,3,8-trihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]penta-2,4-dienoic acid
CID 11243879
trans-(3R,6R)-1-[(Z)-3-hydroxybut-1-enyl]-2,2,3,6-tetramethylcyclohexan-1-ol
CID 67390139
(4R)-4-hydroxy-4-[(3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 162958923
4-hydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 5280654
(1S,4R)-1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 59110969

Frequently Asked Questions

What is the IUPAC name of 3,8-dihydroxy-8-(3-hydroxybut-1-enyl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of 3,8-dihydroxy-8-(3-hydroxybut-1-enyl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-7-one (CID 85248151) is 3,8-dihydroxy-8-(3-hydroxybut-1-enyl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for 3,8-dihydroxy-8-(3-hydroxybut-1-enyl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for 3,8-dihydroxy-8-(3-hydroxybut-1-enyl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-7-one is CC(O)C=CC1(O)C2(C)CC(O)CC1(C)C(=O)O2.
What is the InChIKey of 3,8-dihydroxy-8-(3-hydroxybut-1-enyl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is AQSPKQLQWIQRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-8(14)4-5-13(17)11(2)6-9(15)7-12(13,3)18-10(11)16/h4-5,8-9,14-15,17H,6-7H2,1-3H3.
What are the key properties of 3,8-dihydroxy-8-(3-hydroxybut-1-enyl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-7-one?
3,8-dihydroxy-8-(3-hydroxybut-1-enyl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 256.30 g/mol, XLogP of 0.13, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dihydroxy-8-(3-hydroxybut-1-enyl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 85248151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).