[3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]methanol

C49H50O7 — CID 11411649

IUPAC[3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]methanol
SMILESOCc1ccc(C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C49H50O7/c50-30-42-26-27-43(44(28-42)52-32-38-18-8-2-9-19-38)29-45-47(53-33-39-20-10-3-11-21-39)49(55-35-41-24-14-5-15-25-41)48(54-34-40-22-12-4-13-23-40)46(56-45)36-51-31-37-16-6-1-7-17-37/h1-28,45-50H,29-36H2/t45-,46+,47-,48+,49+/m0/s1
InChIKeyUJCCJTMWIAEQGJ-DBTIBLCQSA-N
MW750.93 g/mol
LogP9.04
Rot. Bonds19

About [3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]methanol

[3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]methanol (PubChem CID 11411649) has the molecular formula C49H50O7 and a molecular weight of 750.93 g/mol. Its IUPAC name is [3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]methanol.

Molecular Properties

Compound Name[3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]methanol
PubChem CID11411649
Molecular FormulaC49H50O7
Molecular Weight750.93 g/mol
Exact Mass750.36
IUPAC Name[3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]methanol
SMILESOCc1ccc(C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C49H50O7/c50-30-42-26-27-43(44(28-42)52-32-38-18-8-2-9-19-38)29-45-47(53-33-39-20-10-3-11-21-39)49(55-35-41-24-14-5-15-25-41)48(54-34-40-22-12-4-13-23-40)46(56-45)36-51-31-37-16-6-1-7-17-37/h1-28,45-50H,29-36H2/t45-,46+,47-,48+,49+/m0/s1
InChIKeyUJCCJTMWIAEQGJ-DBTIBLCQSA-N
XLogP9.04
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.93
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-acetamido-3-[3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]propanoic acid
CID 11297438
(2R)-2-acetamido-3-[3-phenylmethoxy-4-[[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]propanoic acid
CID 101171768
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
[4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methanol
CID 23572743
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3S,4R,5R)-2-[2,4-bis(phenylmethoxy)phenyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 10604679
(2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane
CID 91448130
[3-nitro-4-[(2S,3S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl]methanol
CID 71027417
[3-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]naphthalen-1-yl]methanol
CID 67287154
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892

Frequently Asked Questions

What is the IUPAC name of [3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]methanol?
The IUPAC name of [3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]methanol (CID 11411649) is [3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]methanol.
What is the SMILES notation for [3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]methanol?
The canonical SMILES for [3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]methanol is OCc1ccc(C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of [3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]methanol?
The InChIKey is UJCCJTMWIAEQGJ-DBTIBLCQSA-N. The full InChI is InChI=1S/C49H50O7/c50-30-42-26-27-43(44(28-42)52-32-38-18-8-2-9-19-38)29-45-47(53-33-39-20-10-3-11-21-39)49(55-35-41-24-14-5-15-25-41)48(54-34-40-22-12-4-13-23-40)46(56-45)36-51-31-37-16-6-1-7-17-37/h1-28,45-50H,29-36H2/t45-,46+,47-,48+,49+/m0/s1.
What are the key properties of [3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]methanol?
[3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]methanol has a molecular weight of 750.93 g/mol, XLogP of 9.04, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]methanol is sourced from PubChem (CID 11411649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).