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

C16H20O4 — CID 170989648

IUPAC(1R,2R,5R,6S)-1-[(Z)-4-hydroxy-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(C/C=C(/C)CO)[C@@H]1O
InChIInChI=1S/C16H20O4/c1-10(2)4-5-12-8-13(18)15-16(20-15,14(12)19)7-6-11(3)9-17/h6,8,13-15,17-19H,1,7,9H2,2-3H3/b11-6-/t13-,14-,15+,16-/m1/s1
InChIKeyKLEYYWFOZRQLKP-HJLHVWOGSA-N
MW276.33 g/mol
LogP0.69
Rot. Bonds3

About (1R,2R,5R,6S)-1-[(Z)-4-hydroxy-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-[(Z)-4-hydroxy-3-methylbut-2-enyl]-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (PubChem CID 170989648) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (1R,2R,5R,6S)-1-[(Z)-4-hydroxy-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-[(Z)-4-hydroxy-3-methylbut-2-enyl]-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
PubChem CID170989648
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(1R,2R,5R,6S)-1-[(Z)-4-hydroxy-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(C/C=C(/C)CO)[C@@H]1O
InChIInChI=1S/C16H20O4/c1-10(2)4-5-12-8-13(18)15-16(20-15,14(12)19)7-6-11(3)9-17/h6,8,13-15,17-19H,1,7,9H2,2-3H3/b11-6-/t13-,14-,15+,16-/m1/s1
InChIKeyKLEYYWFOZRQLKP-HJLHVWOGSA-N
XLogP0.69
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.69
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'}

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6S)-1-[(Z)-4-hydroxy-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-[(Z)-4-hydroxy-3-methylbut-2-enyl]-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (CID 170989648) is (1R,2R,5R,6S)-1-[(Z)-4-hydroxy-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-[(Z)-4-hydroxy-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-[(Z)-4-hydroxy-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(C/C=C(/C)CO)[C@@H]1O.
What is the InChIKey of (1R,2R,5R,6S)-1-[(Z)-4-hydroxy-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 KLEYYWFOZRQLKP-HJLHVWOGSA-N. The full InChI is InChI=1S/C16H20O4/c1-10(2)4-5-12-8-13(18)15-16(20-15,14(12)19)7-6-11(3)9-17/h6,8,13-15,17-19H,1,7,9H2,2-3H3/b11-6-/t13-,14-,15+,16-/m1/s1.
What are the key properties of (1R,2R,5R,6S)-1-[(Z)-4-hydroxy-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-[(Z)-4-hydroxy-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 276.33 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6S)-1-[(Z)-4-hydroxy-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 170989648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).