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

C12H18O4 — CID 164618003

IUPAC(1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILESCCC/C=C/C1=C(CO)[C@@H](O)[C@@H]2O[C@@H]2[C@@H]1O
InChIInChI=1S/C12H18O4/c1-2-3-4-5-7-8(6-13)10(15)12-11(16-12)9(7)14/h4-5,9-15H,2-3,6H2,1H3/b5-4+/t9-,10-,11-,12+/m1/s1
InChIKeyJKYQNCJKJUVWRL-DCBQNDSVSA-N
MW226.27 g/mol
LogP0.13
Rot. Bonds4

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

(1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (PubChem CID 164618003) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol.

Molecular Properties

Compound Name(1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
PubChem CID164618003
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILESCCC/C=C/C1=C(CO)[C@@H](O)[C@@H]2O[C@@H]2[C@@H]1O
InChIInChI=1S/C12H18O4/c1-2-3-4-5-7-8(6-13)10(15)12-11(16-12)9(7)14/h4-5,9-15H,2-3,6H2,1H3/b5-4+/t9-,10-,11-,12+/m1/s1
InChIKeyJKYQNCJKJUVWRL-DCBQNDSVSA-N
XLogP0.13
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The IUPAC name of (1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (CID 164618003) is (1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol.
What is the SMILES notation for (1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The canonical SMILES for (1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol is CCC/C=C/C1=C(CO)[C@@H](O)[C@@H]2O[C@@H]2[C@@H]1O.
What is the InChIKey of (1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The InChIKey is JKYQNCJKJUVWRL-DCBQNDSVSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-3-4-5-7-8(6-13)10(15)12-11(16-12)9(7)14/h4-5,9-15H,2-3,6H2,1H3/b5-4+/t9-,10-,11-,12+/m1/s1.
What are the key properties of (1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
(1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol has a molecular weight of 226.27 g/mol, XLogP of 0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol is sourced from PubChem (CID 164618003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).