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

C16H22O5 — CID 156582595

IUPAC(1R,2R,5S,6S)-3-(3,4-dihydroxy-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)(O)CO)[C@H]2O
InChIInChI=1S/C16H22O5/c1-10(2)4-7-16-13(19)11(5-6-15(3,20)9-17)8-12(18)14(16)21-16/h4,8,12-14,17-20H,7,9H2,1-3H3/t12-,13+,14-,15?,16+/m0/s1
InChIKeyDJYLVKDURBLLTC-YSEJDXQZSA-N
MW294.35 g/mol
LogP-0.11
Rot. Bonds3

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

(1R,2R,5S,6S)-3-(3,4-dihydroxy-3-methylbut-1-ynyl)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (PubChem CID 156582595) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (1R,2R,5S,6S)-3-(3,4-dihydroxy-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,2R,5S,6S)-3-(3,4-dihydroxy-3-methylbut-1-ynyl)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
PubChem CID156582595
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(1R,2R,5S,6S)-3-(3,4-dihydroxy-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)(O)CO)[C@H]2O
InChIInChI=1S/C16H22O5/c1-10(2)4-7-16-13(19)11(5-6-15(3,20)9-17)8-12(18)14(16)21-16/h4,8,12-14,17-20H,7,9H2,1-3H3/t12-,13+,14-,15?,16+/m0/s1
InChIKeyDJYLVKDURBLLTC-YSEJDXQZSA-N
XLogP-0.11
TPSA93.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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,2R,5S,6S)-3-(3,4-dihydroxy-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,2R,5S,6S)-3-(3,4-dihydroxy-3-methylbut-1-ynyl)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (CID 156582595) is (1R,2R,5S,6S)-3-(3,4-dihydroxy-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,2R,5S,6S)-3-(3,4-dihydroxy-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,2R,5S,6S)-3-(3,4-dihydroxy-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)(O)CO)[C@H]2O.
What is the InChIKey of (1R,2R,5S,6S)-3-(3,4-dihydroxy-3-methylbut-1-ynyl)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The InChIKey is DJYLVKDURBLLTC-YSEJDXQZSA-N. The full InChI is InChI=1S/C16H22O5/c1-10(2)4-7-16-13(19)11(5-6-15(3,20)9-17)8-12(18)14(16)21-16/h4,8,12-14,17-20H,7,9H2,1-3H3/t12-,13+,14-,15?,16+/m0/s1.
What are the key properties of (1R,2R,5S,6S)-3-(3,4-dihydroxy-3-methylbut-1-ynyl)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
(1R,2R,5S,6S)-3-(3,4-dihydroxy-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 294.35 g/mol, XLogP of -0.11, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S)-3-(3,4-dihydroxy-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 156582595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).