(2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane

C36H40O6 — CID 58940191

IUPAC(2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane
SMILESCOC1C[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C36H40O6/c1-37-34-22-32(39-24-29-16-8-3-9-17-29)35(40-25-30-18-10-4-11-19-30)36(41-26-31-20-12-5-13-21-31)33(42-34)27-38-23-28-14-6-2-7-15-28/h2-21,32-36H,22-27H2,1H3/t32-,33+,34?,35-,36+/m0/s1
InChIKeyKFYQFUMLHCHIBK-OJHLWTCNSA-N
MW568.71 g/mol
LogP6.72
Rot. Bonds14

About (2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane

(2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane (PubChem CID 58940191) has the molecular formula C36H40O6 and a molecular weight of 568.71 g/mol. Its IUPAC name is (2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane.

Molecular Properties

Compound Name(2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane
PubChem CID58940191
Molecular FormulaC36H40O6
Molecular Weight568.71 g/mol
Exact Mass568.28
IUPAC Name(2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane
SMILESCOC1C[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C36H40O6/c1-37-34-22-32(39-24-29-16-8-3-9-17-29)35(40-25-30-18-10-4-11-19-30)36(41-26-31-20-12-5-13-21-31)33(42-34)27-38-23-28-14-6-2-7-15-28/h2-21,32-36H,22-27H2,1H3/t32-,33+,34?,35-,36+/m0/s1
InChIKeyKFYQFUMLHCHIBK-OJHLWTCNSA-N
XLogP6.72
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane with MolForge

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Related Compounds

(2R,4S,5S,6R)-3-deuterio-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10456375
(4R,6S)-6-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 126612116
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3R,5S)-5-methoxy-2-(phenylmethoxymethyl)oxolan-3-ol
CID 10977493
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(2S,3R,4R,5R)-2,3-dimethoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 59796294
(2R,3R,5S)-3-fluoro-5-methoxy-2-(phenylmethoxymethyl)oxolane
CID 91316153
[(2R,3S)-5-methoxy-3-phenylmethoxyoxolan-2-yl]methanol
CID 70448323
(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
(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
(2S,3R,4S,5R,6R)-4-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 70185855
(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 53483097

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane?
The IUPAC name of (2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane (CID 58940191) is (2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane.
What is the SMILES notation for (2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane?
The canonical SMILES for (2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane is COC1C[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1.
What is the InChIKey of (2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane?
The InChIKey is KFYQFUMLHCHIBK-OJHLWTCNSA-N. The full InChI is InChI=1S/C36H40O6/c1-37-34-22-32(39-24-29-16-8-3-9-17-29)35(40-25-30-18-10-4-11-19-30)36(41-26-31-20-12-5-13-21-31)33(42-34)27-38-23-28-14-6-2-7-15-28/h2-21,32-36H,22-27H2,1H3/t32-,33+,34?,35-,36+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane?
(2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane has a molecular weight of 568.71 g/mol, XLogP of 6.72, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane is sourced from PubChem (CID 58940191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).