6-(3-hydroxybut-1-enyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

C13H22O3 — CID 539381

IUPAC6-(3-hydroxybut-1-enyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
SMILESCC(O)C=CC12OC1(C)CC(O)CC2(C)C
InChIInChI=1S/C13H22O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,9-10,14-15H,7-8H2,1-4H3
InChIKeyBVNCCXWAZAZQNM-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.63
Rot. Bonds2

About 6-(3-hydroxybut-1-enyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

6-(3-hydroxybut-1-enyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol (PubChem CID 539381) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 6-(3-hydroxybut-1-enyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol.

Molecular Properties

Compound Name6-(3-hydroxybut-1-enyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
PubChem CID539381
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name6-(3-hydroxybut-1-enyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
SMILESCC(O)C=CC12OC1(C)CC(O)CC2(C)C
InChIInChI=1S/C13H22O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,9-10,14-15H,7-8H2,1-4H3
InChIKeyBVNCCXWAZAZQNM-UHFFFAOYSA-N
XLogP1.63
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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all-trans-Neoxanthin
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Cryptoxanthin epoxide
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(3S,5R,6S)-beta-cryptoxanthin 5,6-epoxide
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Luteoxanthin
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Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxybut-1-enyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?
The IUPAC name of 6-(3-hydroxybut-1-enyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol (CID 539381) is 6-(3-hydroxybut-1-enyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol.
What is the SMILES notation for 6-(3-hydroxybut-1-enyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?
The canonical SMILES for 6-(3-hydroxybut-1-enyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol is CC(O)C=CC12OC1(C)CC(O)CC2(C)C.
What is the InChIKey of 6-(3-hydroxybut-1-enyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?
The InChIKey is BVNCCXWAZAZQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,9-10,14-15H,7-8H2,1-4H3.
What are the key properties of 6-(3-hydroxybut-1-enyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?
6-(3-hydroxybut-1-enyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol has a molecular weight of 226.32 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxybut-1-enyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol is sourced from PubChem (CID 539381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).