(1R,2R,4R,5R)-2-methoxy-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane

C13H16O4 — CID 11031861

IUPAC(1R,2R,4R,5R)-2-methoxy-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane
SMILESCO[C@@H]1O[C@H](COCc2ccccc2)[C@H]2O[C@@H]12
InChIInChI=1S/C13H16O4/c1-14-13-12-11(17-12)10(16-13)8-15-7-9-5-3-2-4-6-9/h2-6,10-13H,7-8H2,1H3/t10-,11-,12-,13-/m1/s1
InChIKeyXAOAXRUYUGVVRU-FDYHWXHSSA-N
MW236.27 g/mol
LogP1.34
Rot. Bonds5

About (1R,2R,4R,5R)-2-methoxy-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane

(1R,2R,4R,5R)-2-methoxy-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane (PubChem CID 11031861) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (1R,2R,4R,5R)-2-methoxy-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,2R,4R,5R)-2-methoxy-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane
PubChem CID11031861
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(1R,2R,4R,5R)-2-methoxy-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane
SMILESCO[C@@H]1O[C@H](COCc2ccccc2)[C@H]2O[C@@H]12
InChIInChI=1S/C13H16O4/c1-14-13-12-11(17-12)10(16-13)8-15-7-9-5-3-2-4-6-9/h2-6,10-13H,7-8H2,1H3/t10-,11-,12-,13-/m1/s1
InChIKeyXAOAXRUYUGVVRU-FDYHWXHSSA-N
XLogP1.34
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.34
H-Bond Donors ≤ 50
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,4R,5R)-2-methoxy-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane?
The IUPAC name of (1R,2R,4R,5R)-2-methoxy-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane (CID 11031861) is (1R,2R,4R,5R)-2-methoxy-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,2R,4R,5R)-2-methoxy-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,2R,4R,5R)-2-methoxy-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane is CO[C@@H]1O[C@H](COCc2ccccc2)[C@H]2O[C@@H]12.
What is the InChIKey of (1R,2R,4R,5R)-2-methoxy-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane?
The InChIKey is XAOAXRUYUGVVRU-FDYHWXHSSA-N. The full InChI is InChI=1S/C13H16O4/c1-14-13-12-11(17-12)10(16-13)8-15-7-9-5-3-2-4-6-9/h2-6,10-13H,7-8H2,1H3/t10-,11-,12-,13-/m1/s1.
What are the key properties of (1R,2R,4R,5R)-2-methoxy-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane?
(1R,2R,4R,5R)-2-methoxy-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane has a molecular weight of 236.27 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5R)-2-methoxy-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane is sourced from PubChem (CID 11031861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).