(1R,2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-3-ol

C21H24O5 — CID 10665952

IUPAC(1R,2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-3-ol
SMILESOC[C@@H]1C(O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2O[C@@H]21
InChIInChI=1S/C21H24O5/c22-11-16-17(23)19(24-12-14-7-3-1-4-8-14)20(21-18(16)26-21)25-13-15-9-5-2-6-10-15/h1-10,16-23H,11-13H2/t16-,17?,18-,19+,20-,21-/m1/s1
InChIKeyDPXKYGVOMHXLFI-XGMMJMCCSA-N
MW356.42 g/mol
LogP1.91
Rot. Bonds7

About (1R,2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-3-ol

(1R,2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-3-ol (PubChem CID 10665952) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (1R,2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-3-ol.

Molecular Properties

Compound Name(1R,2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-3-ol
PubChem CID10665952
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(1R,2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-3-ol
SMILESOC[C@@H]1C(O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2O[C@@H]21
InChIInChI=1S/C21H24O5/c22-11-16-17(23)19(24-12-14-7-3-1-4-8-14)20(21-18(16)26-21)25-13-15-9-5-2-6-10-15/h1-10,16-23H,11-13H2/t16-,17?,18-,19+,20-,21-/m1/s1
InChIKeyDPXKYGVOMHXLFI-XGMMJMCCSA-N
XLogP1.91
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-3-ol?
The IUPAC name of (1R,2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-3-ol (CID 10665952) is (1R,2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-3-ol.
What is the SMILES notation for (1R,2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-3-ol?
The canonical SMILES for (1R,2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-3-ol is OC[C@@H]1C(O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2O[C@@H]21.
What is the InChIKey of (1R,2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-3-ol?
The InChIKey is DPXKYGVOMHXLFI-XGMMJMCCSA-N. The full InChI is InChI=1S/C21H24O5/c22-11-16-17(23)19(24-12-14-7-3-1-4-8-14)20(21-18(16)26-21)25-13-15-9-5-2-6-10-15/h1-10,16-23H,11-13H2/t16-,17?,18-,19+,20-,21-/m1/s1.
What are the key properties of (1R,2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-3-ol?
(1R,2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-3-ol has a molecular weight of 356.42 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-3-ol is sourced from PubChem (CID 10665952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).