3,4,5-trimethoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol

C43H46O10 — CID 101120435

IUPAC3,4,5-trimethoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
SMILESCOc1cc(O)c(O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c(OC)c1OC
InChIInChI=1S/C43H46O10/c1-45-35-24-34(44)37(40(47-3)38(35)46-2)53-43-42(51-28-33-22-14-7-15-23-33)41(50-27-32-20-12-6-13-21-32)39(49-26-31-18-10-5-11-19-31)36(52-43)29-48-25-30-16-8-4-9-17-30/h4-24,36,39,41-44H,25-29H2,1-3H3/t36-,39-,41+,42-,43+/m1/s1
InChIKeyLYHNQKFKEGYALX-DEVVCKKGSA-N
MW722.83 g/mol
LogP7.49
Rot. Bonds18

About 3,4,5-trimethoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol

3,4,5-trimethoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol (PubChem CID 101120435) has the molecular formula C43H46O10 and a molecular weight of 722.83 g/mol. Its IUPAC name is 3,4,5-trimethoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol.

Molecular Properties

Compound Name3,4,5-trimethoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
PubChem CID101120435
Molecular FormulaC43H46O10
Molecular Weight722.83 g/mol
Exact Mass722.31
IUPAC Name3,4,5-trimethoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
SMILESCOc1cc(O)c(O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c(OC)c1OC
InChIInChI=1S/C43H46O10/c1-45-35-24-34(44)37(40(47-3)38(35)46-2)53-43-42(51-28-33-22-14-7-15-23-33)41(50-27-32-20-12-6-13-21-32)39(49-26-31-18-10-5-11-19-31)36(52-43)29-48-25-30-16-8-4-9-17-30/h4-24,36,39,41-44H,25-29H2,1-3H3/t36-,39-,41+,42-,43+/m1/s1
InChIKeyLYHNQKFKEGYALX-DEVVCKKGSA-N
XLogP7.49
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.83
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

3,4,5-trimethoxy-2-[(2R,3S,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
CID 101084343
3-[3,5-dimethoxy-4-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 54507216
4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
CID 134277169
4,5-dimethoxy-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
CID 134832818
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] hypofluorite
CID 101133508
1-[4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]ethanone
CID 10556883
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
(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)-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,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol?
The IUPAC name of 3,4,5-trimethoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol (CID 101120435) is 3,4,5-trimethoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol.
What is the SMILES notation for 3,4,5-trimethoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol?
The canonical SMILES for 3,4,5-trimethoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol is COc1cc(O)c(O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol?
The InChIKey is LYHNQKFKEGYALX-DEVVCKKGSA-N. The full InChI is InChI=1S/C43H46O10/c1-45-35-24-34(44)37(40(47-3)38(35)46-2)53-43-42(51-28-33-22-14-7-15-23-33)41(50-27-32-20-12-6-13-21-32)39(49-26-31-18-10-5-11-19-31)36(52-43)29-48-25-30-16-8-4-9-17-30/h4-24,36,39,41-44H,25-29H2,1-3H3/t36-,39-,41+,42-,43+/m1/s1.
What are the key properties of 3,4,5-trimethoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol?
3,4,5-trimethoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol has a molecular weight of 722.83 g/mol, XLogP of 7.49, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol is sourced from PubChem (CID 101120435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).