(1S,2R,5S,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol

C14H20O4 — CID 11311305

IUPAC(1S,2R,5S,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILESCCC/C=C/C=C/C1=C(CO)[C@H](O)[C@H]2O[C@H]2[C@@H]1O
InChIInChI=1S/C14H20O4/c1-2-3-4-5-6-7-9-10(8-15)12(17)14-13(18-14)11(9)16/h4-7,11-17H,2-3,8H2,1H3/b5-4+,7-6+/t11-,12+,13+,14-/m1/s1
InChIKeyBMXTZUMHRVMCPL-FVFJZKDHSA-N
MW252.31 g/mol
LogP0.69
Rot. Bonds5

About (1S,2R,5S,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol

(1S,2R,5S,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (PubChem CID 11311305) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (1S,2R,5S,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol.

Molecular Properties

Compound Name(1S,2R,5S,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
PubChem CID11311305
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(1S,2R,5S,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILESCCC/C=C/C=C/C1=C(CO)[C@H](O)[C@H]2O[C@H]2[C@@H]1O
InChIInChI=1S/C14H20O4/c1-2-3-4-5-6-7-9-10(8-15)12(17)14-13(18-14)11(9)16/h4-7,11-17H,2-3,8H2,1H3/b5-4+,7-6+/t11-,12+,13+,14-/m1/s1
InChIKeyBMXTZUMHRVMCPL-FVFJZKDHSA-N
XLogP0.69
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-4-(hydroxymethyl)-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 (1S,2R,5S,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The IUPAC name of (1S,2R,5S,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (CID 11311305) is (1S,2R,5S,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol.
What is the SMILES notation for (1S,2R,5S,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The canonical SMILES for (1S,2R,5S,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol is CCC/C=C/C=C/C1=C(CO)[C@H](O)[C@H]2O[C@H]2[C@@H]1O.
What is the InChIKey of (1S,2R,5S,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The InChIKey is BMXTZUMHRVMCPL-FVFJZKDHSA-N. The full InChI is InChI=1S/C14H20O4/c1-2-3-4-5-6-7-9-10(8-15)12(17)14-13(18-14)11(9)16/h4-7,11-17H,2-3,8H2,1H3/b5-4+,7-6+/t11-,12+,13+,14-/m1/s1.
What are the key properties of (1S,2R,5S,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
(1S,2R,5S,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol has a molecular weight of 252.31 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol is sourced from PubChem (CID 11311305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).