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

C13H22O3 — CID 162950675

IUPAC(1R,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
SMILESC[C@@H](O)/C=C/[C@@]12O[C@]1(C)C[C@H](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/b6-5+/t9-,10-,12-,13+/m1/s1
InChIKeyBVNCCXWAZAZQNM-ASZAWAPASA-N
MW226.32 g/mol
LogP1.63
Rot. Bonds2

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

(1R,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol (PubChem CID 162950675) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (1R,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol.

Molecular Properties

Compound Name(1R,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
PubChem CID162950675
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(1R,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
SMILESC[C@@H](O)/C=C/[C@@]12O[C@]1(C)C[C@H](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/b6-5+/t9-,10-,12-,13+/m1/s1
InChIKeyBVNCCXWAZAZQNM-ASZAWAPASA-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'}

Analyze (1R,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Antheraxanthin A
CID 5281223
Neoxanthin
CID 5282217
Diadinoxanthin
CID 6449888
Lutein 5,6-epoxide
CID 5281244
Xanthoxin
CID 5282222
all-trans-Neoxanthin
CID 5281247
Cryptoxanthin epoxide
CID 14251657
Cryptoxanthin diepoxide
CID 14558488
(3S,5R,6S)-beta-cryptoxanthin 5,6-epoxide
CID 23256985
Luteoxanthin
CID 12112747
Annuionone D
CID 14605579
(3S,5R,6S,7E)-5,6-Epoxy-3-hydroxy-7-megastigmen-9-one
CID 14605580

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?
The IUPAC name of (1R,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol (CID 162950675) is (1R,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol.
What is the SMILES notation for (1R,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?
The canonical SMILES for (1R,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol is C[C@@H](O)/C=C/[C@@]12O[C@]1(C)C[C@H](O)CC2(C)C.
What is the InChIKey of (1R,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?
The InChIKey is BVNCCXWAZAZQNM-ASZAWAPASA-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/b6-5+/t9-,10-,12-,13+/m1/s1.
What are the key properties of (1R,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?
(1R,3R,6S)-6-[(E,3R)-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 (1R,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol is sourced from PubChem (CID 162950675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).