(2S,5R)-2-methoxy-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane

C21H24O5 — CID 134832463

IUPAC(2S,5R)-2-methoxy-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane
SMILESCO[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C2OC21
InChIInChI=1S/C21H24O5/c1-22-21-20-19(26-20)18(24-13-16-10-6-3-7-11-16)17(25-21)14-23-12-15-8-4-2-5-9-15/h2-11,17-21H,12-14H2,1H3/t17?,18-,19?,20?,21+/m1/s1
InChIKeyGBKGLTGBXHATDY-KQNAIQNQSA-N
MW356.42 g/mol
LogP2.93
Rot. Bonds8

About (2S,5R)-2-methoxy-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane

(2S,5R)-2-methoxy-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane (PubChem CID 134832463) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (2S,5R)-2-methoxy-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(2S,5R)-2-methoxy-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane
PubChem CID134832463
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(2S,5R)-2-methoxy-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane
SMILESCO[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C2OC21
InChIInChI=1S/C21H24O5/c1-22-21-20-19(26-20)18(24-13-16-10-6-3-7-11-16)17(25-21)14-23-12-15-8-4-2-5-9-15/h2-11,17-21H,12-14H2,1H3/t17?,18-,19?,20?,21+/m1/s1
InChIKeyGBKGLTGBXHATDY-KQNAIQNQSA-N
XLogP2.93
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,5R)-2-methoxy-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4R,5R)-2,3-dimethoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 59796294
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(2S,3R,4R,5S)-3-fluoro-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 118336610
(3R,4R,5R)-3-fluoro-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 126693162
(2S,3S,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 101466652
(3R,4R,5S)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
CID 11267933
(2S,3R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 100914116
(2R,3R,4S,5S,6R)-5-methoxy-2,3,4-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 165343769
(2R,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
CID 10863561
(2R,3R,4R,5S,6R)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,4-diol
CID 102496220
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3R,4R,5R,6R)-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]peroxyoxane
CID 100959674

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-methoxy-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane?
The IUPAC name of (2S,5R)-2-methoxy-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane (CID 134832463) is (2S,5R)-2-methoxy-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane.
What is the SMILES notation for (2S,5R)-2-methoxy-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane?
The canonical SMILES for (2S,5R)-2-methoxy-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane is CO[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C2OC21.
What is the InChIKey of (2S,5R)-2-methoxy-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane?
The InChIKey is GBKGLTGBXHATDY-KQNAIQNQSA-N. The full InChI is InChI=1S/C21H24O5/c1-22-21-20-19(26-20)18(24-13-16-10-6-3-7-11-16)17(25-21)14-23-12-15-8-4-2-5-9-15/h2-11,17-21H,12-14H2,1H3/t17?,18-,19?,20?,21+/m1/s1.
What are the key properties of (2S,5R)-2-methoxy-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane?
(2S,5R)-2-methoxy-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane has a molecular weight of 356.42 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-methoxy-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane is sourced from PubChem (CID 134832463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).