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

C16H20O3 — CID 132942887

IUPAC(1R,2R,5R,6S)-1-(3-methylbut-2-enyl)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILESC=C(C)C#CC1=C[C@@H](O)[C@@H]2O[C@]2(CC=C(C)C)[C@@H]1O
InChIInChI=1S/C16H20O3/c1-10(2)5-6-12-9-13(17)15-16(19-15,14(12)18)8-7-11(3)4/h7,9,13-15,17-18H,1,8H2,2-4H3/t13-,14-,15+,16-/m1/s1
InChIKeyUAAPCPSYCUMTPM-LVQVYYBASA-N
MW260.33 g/mol
LogP1.72
Rot. Bonds2

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

(1R,2R,5R,6S)-1-(3-methylbut-2-enyl)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (PubChem CID 132942887) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (1R,2R,5R,6S)-1-(3-methylbut-2-enyl)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol.

Molecular Properties

Compound Name(1R,2R,5R,6S)-1-(3-methylbut-2-enyl)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
PubChem CID132942887
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(1R,2R,5R,6S)-1-(3-methylbut-2-enyl)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILESC=C(C)C#CC1=C[C@@H](O)[C@@H]2O[C@]2(CC=C(C)C)[C@@H]1O
InChIInChI=1S/C16H20O3/c1-10(2)5-6-12-9-13(17)15-16(19-15,14(12)18)8-7-11(3)4/h7,9,13-15,17-18H,1,8H2,2-4H3/t13-,14-,15+,16-/m1/s1
InChIKeyUAAPCPSYCUMTPM-LVQVYYBASA-N
XLogP1.72
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.72
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6S)-1-(3-methylbut-2-enyl)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The IUPAC name of (1R,2R,5R,6S)-1-(3-methylbut-2-enyl)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (CID 132942887) is (1R,2R,5R,6S)-1-(3-methylbut-2-enyl)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol.
What is the SMILES notation for (1R,2R,5R,6S)-1-(3-methylbut-2-enyl)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The canonical SMILES for (1R,2R,5R,6S)-1-(3-methylbut-2-enyl)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol is C=C(C)C#CC1=C[C@@H](O)[C@@H]2O[C@]2(CC=C(C)C)[C@@H]1O.
What is the InChIKey of (1R,2R,5R,6S)-1-(3-methylbut-2-enyl)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The InChIKey is UAAPCPSYCUMTPM-LVQVYYBASA-N. The full InChI is InChI=1S/C16H20O3/c1-10(2)5-6-12-9-13(17)15-16(19-15,14(12)18)8-7-11(3)4/h7,9,13-15,17-18H,1,8H2,2-4H3/t13-,14-,15+,16-/m1/s1.
What are the key properties of (1R,2R,5R,6S)-1-(3-methylbut-2-enyl)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
(1R,2R,5R,6S)-1-(3-methylbut-2-enyl)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol has a molecular weight of 260.33 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6S)-1-(3-methylbut-2-enyl)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol is sourced from PubChem (CID 132942887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).