(4-methoxyphenyl)-[2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]methanone

C49H46N2O7S — CID 132938450

IUPAC(4-methoxyphenyl)-[2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]methanone
SMILESCOc1ccc(C(=O)n2c(S[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C49H46N2O7S/c1-53-40-28-26-39(27-29-40)47(52)51-42-25-15-14-24-41(42)50-49(51)59-48-46(57-33-38-22-12-5-13-23-38)45(56-32-37-20-10-4-11-21-37)44(55-31-36-18-8-3-9-19-36)43(58-48)34-54-30-35-16-6-2-7-17-35/h2-29,43-46,48H,30-34H2,1H3/t43-,44-,45+,46-,48+/m1/s1
InChIKeyOKAKQAAWPYHUHV-IXAZANRKSA-N
MW806.98 g/mol
LogP9.52
Rot. Bonds17

About (4-methoxyphenyl)-[2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]methanone

(4-methoxyphenyl)-[2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]methanone (PubChem CID 132938450) has the molecular formula C49H46N2O7S and a molecular weight of 806.98 g/mol. Its IUPAC name is (4-methoxyphenyl)-[2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]methanone
PubChem CID132938450
Molecular FormulaC49H46N2O7S
Molecular Weight806.98 g/mol
Exact Mass806.30
IUPAC Name(4-methoxyphenyl)-[2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]methanone
SMILESCOc1ccc(C(=O)n2c(S[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C49H46N2O7S/c1-53-40-28-26-39(27-29-40)47(52)51-42-25-15-14-24-41(42)50-49(51)59-48-46(57-33-38-22-12-5-13-23-38)45(56-32-37-20-10-4-11-21-37)44(55-31-36-18-8-3-9-19-36)43(58-48)34-54-30-35-16-6-2-7-17-35/h2-29,43-46,48H,30-34H2,1H3/t43-,44-,45+,46-,48+/m1/s1
InChIKeyOKAKQAAWPYHUHV-IXAZANRKSA-N
XLogP9.52
TPSA90.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.98
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (4-methoxyphenyl)-[2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]methanone with MolForge

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Related Compounds

(2S,3R,4S,5R,6R)-2-(4-methoxyphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101216183
(2R,3R,4S,5R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 102575527
(2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10864943
1-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propan-2-one
CID 101352641
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
(3S,4S,5R,6R)-2-naphthalen-2-ylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10963493
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 73113637
(2S,3S,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 101410206
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 10994846
[(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate
CID 164890481
(2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10951949
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]methanone (CID 132938450) is (4-methoxyphenyl)-[2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]methanone is COc1ccc(C(=O)n2c(S[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)nc3ccccc32)cc1.
What is the InChIKey of (4-methoxyphenyl)-[2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]methanone?
The InChIKey is OKAKQAAWPYHUHV-IXAZANRKSA-N. The full InChI is InChI=1S/C49H46N2O7S/c1-53-40-28-26-39(27-29-40)47(52)51-42-25-15-14-24-41(42)50-49(51)59-48-46(57-33-38-22-12-5-13-23-38)45(56-32-37-20-10-4-11-21-37)44(55-31-36-18-8-3-9-19-36)43(58-48)34-54-30-35-16-6-2-7-17-35/h2-29,43-46,48H,30-34H2,1H3/t43-,44-,45+,46-,48+/m1/s1.
What are the key properties of (4-methoxyphenyl)-[2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]methanone?
(4-methoxyphenyl)-[2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]methanone has a molecular weight of 806.98 g/mol, XLogP of 9.52, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]methanone is sourced from PubChem (CID 132938450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).