2-[[(3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl]oxymethyl]benzoic acid

C46H50O8 — CID 10795037

IUPAC2-[[(3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl]oxymethyl]benzoic acid
SMILESCc1cccc(COC[C@H]2OC(OCc3ccccc3C(=O)O)[C@H](OCc3cccc(C)c3)[C@@H](OCc3cccc(C)c3)[C@@H]2OCc2cccc(C)c2)c1
InChIInChI=1S/C46H50O8/c1-31-11-7-15-35(21-31)25-49-30-41-42(50-26-36-16-8-12-32(2)22-36)43(51-27-37-17-9-13-33(3)23-37)44(52-28-38-18-10-14-34(4)24-38)46(54-41)53-29-39-19-5-6-20-40(39)45(47)48/h5-24,41-44,46H,25-30H2,1-4H3,(H,47,48)/t41-,42-,43+,44-,46?/m1/s1
InChIKeyOPKWDQYWGWNPJT-OARDSTIBSA-N
MW730.90 g/mol
LogP8.83
Rot. Bonds17

About 2-[[(3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl]oxymethyl]benzoic acid

2-[[(3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl]oxymethyl]benzoic acid (PubChem CID 10795037) has the molecular formula C46H50O8 and a molecular weight of 730.90 g/mol. Its IUPAC name is 2-[[(3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl]oxymethyl]benzoic acid
PubChem CID10795037
Molecular FormulaC46H50O8
Molecular Weight730.90 g/mol
Exact Mass730.35
IUPAC Name2-[[(3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl]oxymethyl]benzoic acid
SMILESCc1cccc(COC[C@H]2OC(OCc3ccccc3C(=O)O)[C@H](OCc3cccc(C)c3)[C@@H](OCc3cccc(C)c3)[C@@H]2OCc2cccc(C)c2)c1
InChIInChI=1S/C46H50O8/c1-31-11-7-15-35(21-31)25-49-30-41-42(50-26-36-16-8-12-32(2)22-36)43(51-27-37-17-9-13-33(3)23-37)44(52-28-38-18-10-14-34(4)24-38)46(54-41)53-29-39-19-5-6-20-40(39)45(47)48/h5-24,41-44,46H,25-30H2,1-4H3,(H,47,48)/t41-,42-,43+,44-,46?/m1/s1
InChIKeyOPKWDQYWGWNPJT-OARDSTIBSA-N
XLogP8.83
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.90
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[(3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl]oxymethyl]benzoic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
S-[(2S,3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl] ethanethioate
CID 10580163
(2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 14018148
(2S,3R,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-[1-[2-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]phenyl]ethenoxymethyl]oxane
CID 10582072
(2R,3R,4S,5S,6R)-5-methoxy-2,3,4-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 165343769
2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 3665979
(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
[3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] acetate
CID 46839327
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol
CID 59819467
ethyl 2-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methoxy]acetate
CID 142688383

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl]oxymethyl]benzoic acid?
The IUPAC name of 2-[[(3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl]oxymethyl]benzoic acid (CID 10795037) is 2-[[(3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 2-[[(3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl]oxymethyl]benzoic acid?
The canonical SMILES for 2-[[(3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl]oxymethyl]benzoic acid is Cc1cccc(COC[C@H]2OC(OCc3ccccc3C(=O)O)[C@H](OCc3cccc(C)c3)[C@@H](OCc3cccc(C)c3)[C@@H]2OCc2cccc(C)c2)c1.
What is the InChIKey of 2-[[(3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl]oxymethyl]benzoic acid?
The InChIKey is OPKWDQYWGWNPJT-OARDSTIBSA-N. The full InChI is InChI=1S/C46H50O8/c1-31-11-7-15-35(21-31)25-49-30-41-42(50-26-36-16-8-12-32(2)22-36)43(51-27-37-17-9-13-33(3)23-37)44(52-28-38-18-10-14-34(4)24-38)46(54-41)53-29-39-19-5-6-20-40(39)45(47)48/h5-24,41-44,46H,25-30H2,1-4H3,(H,47,48)/t41-,42-,43+,44-,46?/m1/s1.
What are the key properties of 2-[[(3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl]oxymethyl]benzoic acid?
2-[[(3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl]oxymethyl]benzoic acid has a molecular weight of 730.90 g/mol, XLogP of 8.83, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 10795037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).