(1R,2S,5S,6S)-3-(4-hydroxy-3-methylbut-1-ynyl)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol

C16H22O4 — CID 156582596

IUPAC(1R,2S,5S,6S)-3-(4-hydroxy-3-methylbut-1-ynyl)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILESCC(C)=CC[C@]12O[C@H]1[C@@H](O)C=C(C#CC(C)CO)[C@@H]2O
InChIInChI=1S/C16H22O4/c1-10(2)6-7-16-14(19)12(5-4-11(3)9-17)8-13(18)15(16)20-16/h6,8,11,13-15,17-19H,7,9H2,1-3H3/t11?,13-,14-,15-,16+/m0/s1
InChIKeyLJLFIAMCYDTZNS-VEIVBXGLSA-N
MW278.35 g/mol
LogP0.77
Rot. Bonds3

About (1R,2S,5S,6S)-3-(4-hydroxy-3-methylbut-1-ynyl)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol

(1R,2S,5S,6S)-3-(4-hydroxy-3-methylbut-1-ynyl)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (PubChem CID 156582596) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (1R,2S,5S,6S)-3-(4-hydroxy-3-methylbut-1-ynyl)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol.

Molecular Properties

Compound Name(1R,2S,5S,6S)-3-(4-hydroxy-3-methylbut-1-ynyl)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
PubChem CID156582596
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(1R,2S,5S,6S)-3-(4-hydroxy-3-methylbut-1-ynyl)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILESCC(C)=CC[C@]12O[C@H]1[C@@H](O)C=C(C#CC(C)CO)[C@@H]2O
InChIInChI=1S/C16H22O4/c1-10(2)6-7-16-14(19)12(5-4-11(3)9-17)8-13(18)15(16)20-16/h6,8,11,13-15,17-19H,7,9H2,1-3H3/t11?,13-,14-,15-,16+/m0/s1
InChIKeyLJLFIAMCYDTZNS-VEIVBXGLSA-N
XLogP0.77
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S)-3-(4-hydroxy-3-methylbut-1-ynyl)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The IUPAC name of (1R,2S,5S,6S)-3-(4-hydroxy-3-methylbut-1-ynyl)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (CID 156582596) is (1R,2S,5S,6S)-3-(4-hydroxy-3-methylbut-1-ynyl)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol.
What is the SMILES notation for (1R,2S,5S,6S)-3-(4-hydroxy-3-methylbut-1-ynyl)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The canonical SMILES for (1R,2S,5S,6S)-3-(4-hydroxy-3-methylbut-1-ynyl)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol is CC(C)=CC[C@]12O[C@H]1[C@@H](O)C=C(C#CC(C)CO)[C@@H]2O.
What is the InChIKey of (1R,2S,5S,6S)-3-(4-hydroxy-3-methylbut-1-ynyl)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The InChIKey is LJLFIAMCYDTZNS-VEIVBXGLSA-N. The full InChI is InChI=1S/C16H22O4/c1-10(2)6-7-16-14(19)12(5-4-11(3)9-17)8-13(18)15(16)20-16/h6,8,11,13-15,17-19H,7,9H2,1-3H3/t11?,13-,14-,15-,16+/m0/s1.
What are the key properties of (1R,2S,5S,6S)-3-(4-hydroxy-3-methylbut-1-ynyl)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
(1R,2S,5S,6S)-3-(4-hydroxy-3-methylbut-1-ynyl)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol has a molecular weight of 278.35 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S)-3-(4-hydroxy-3-methylbut-1-ynyl)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol is sourced from PubChem (CID 156582596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).