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

C10H14O4 — CID 156581222

IUPAC(1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILESC/C=C/C1=C(CO)[C@@H](O)[C@H]2O[C@H]2[C@@H]1O
InChIInChI=1S/C10H14O4/c1-2-3-5-6(4-11)8(13)10-9(14-10)7(5)12/h2-3,7-13H,4H2,1H3/b3-2+/t7-,8-,9+,10-/m1/s1
InChIKeyQVUUTMGAHHMHQA-REUVDKBISA-N
MW198.22 g/mol
LogP-0.65
Rot. Bonds2

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

(1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (PubChem CID 156581222) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol.

Molecular Properties

Compound Name(1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
PubChem CID156581222
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILESC/C=C/C1=C(CO)[C@@H](O)[C@H]2O[C@H]2[C@@H]1O
InChIInChI=1S/C10H14O4/c1-2-3-5-6(4-11)8(13)10-9(14-10)7(5)12/h2-3,7-13H,4H2,1H3/b3-2+/t7-,8-,9+,10-/m1/s1
InChIKeyQVUUTMGAHHMHQA-REUVDKBISA-N
XLogP-0.65
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.65
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 (1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The IUPAC name of (1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (CID 156581222) is (1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol.
What is the SMILES notation for (1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The canonical SMILES for (1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol is C/C=C/C1=C(CO)[C@@H](O)[C@H]2O[C@H]2[C@@H]1O.
What is the InChIKey of (1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The InChIKey is QVUUTMGAHHMHQA-REUVDKBISA-N. The full InChI is InChI=1S/C10H14O4/c1-2-3-5-6(4-11)8(13)10-9(14-10)7(5)12/h2-3,7-13H,4H2,1H3/b3-2+/t7-,8-,9+,10-/m1/s1.
What are the key properties of (1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
(1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol has a molecular weight of 198.22 g/mol, XLogP of -0.65, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol is sourced from PubChem (CID 156581222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).