[(2R,3R,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3,5-bis(phenylmethoxy)oxan-2-yl]methanol

C36H37NO7S — CID 70223996

IUPAC[(2R,3R,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3,5-bis(phenylmethoxy)oxan-2-yl]methanol
SMILESO=S(=O)(c1ccccc1)n1cc(CCO[C@@H]2O[C@H](CO)[C@H](OCc3ccccc3)C[C@H]2OCc2ccccc2)c2ccccc21
InChIInChI=1S/C36H37NO7S/c38-24-35-33(42-25-27-12-4-1-5-13-27)22-34(43-26-28-14-6-2-7-15-28)36(44-35)41-21-20-29-23-37(32-19-11-10-18-31(29)32)45(39,40)30-16-8-3-9-17-30/h1-19,23,33-36,38H,20-22,24-26H2/t33-,34-,35-,36-/m1/s1
InChIKeyMZVQKROBBKDSSP-MGXDLYCJSA-N
MW627.76 g/mol
LogP5.72
Rot. Bonds13

About [(2R,3R,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3,5-bis(phenylmethoxy)oxan-2-yl]methanol

[(2R,3R,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3,5-bis(phenylmethoxy)oxan-2-yl]methanol (PubChem CID 70223996) has the molecular formula C36H37NO7S and a molecular weight of 627.76 g/mol. Its IUPAC name is [(2R,3R,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3,5-bis(phenylmethoxy)oxan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3,5-bis(phenylmethoxy)oxan-2-yl]methanol
PubChem CID70223996
Molecular FormulaC36H37NO7S
Molecular Weight627.76 g/mol
Exact Mass627.23
IUPAC Name[(2R,3R,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3,5-bis(phenylmethoxy)oxan-2-yl]methanol
SMILESO=S(=O)(c1ccccc1)n1cc(CCO[C@@H]2O[C@H](CO)[C@H](OCc3ccccc3)C[C@H]2OCc2ccccc2)c2ccccc21
InChIInChI=1S/C36H37NO7S/c38-24-35-33(42-25-27-12-4-1-5-13-27)22-34(43-26-28-14-6-2-7-15-28)36(44-35)41-21-20-29-23-37(32-19-11-10-18-31(29)32)45(39,40)30-16-8-3-9-17-30/h1-19,23,33-36,38H,20-22,24-26H2/t33-,34-,35-,36-/m1/s1
InChIKeyMZVQKROBBKDSSP-MGXDLYCJSA-N
XLogP5.72
TPSA96.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.76
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,3S,4R,5R,6S)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3,4-bis(phenylmethoxy)-5-tri(propan-2-yl)silyloxyoxan-2-yl]methanol
CID 10629152
[(2R,3R,5R,6R)-3,5-diacetyloxy-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]oxan-2-yl]methyl acetate
CID 67746700
(2S,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-2-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10818871
5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)-3-(pyridin-4-ylmethoxy)oxan-2-yl]methoxy]pentan-1-amine
CID 10941827
2-[5-[[(2S,4S,5R,6S)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentyl]isoindole-1,3-dione
CID 70224009
3-[2-[(2R,3R,5S,6R)-6-(5-azidopentoxymethyl)-3-[[1-[(4-methoxyphenyl)-diphenylmethyl]imidazol-4-yl]methoxy]-5-phenylmethoxyoxan-2-yl]oxyethyl]-1-(benzenesulfonyl)indole
CID 10510203
5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3-[(6-fluoro-3-pyridinyl)methoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentan-1-amine
CID 11115529
3-[2-[(2R,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl]-1-(benzenesulfonyl)indole
CID 10819261
1-(benzenesulfonyl)-3-benzylindole
CID 86142945
(2S,3S,5R,6S)-2-(iodomethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxane
CID 10917646
[(2R,3S)-5-methoxy-3-phenylmethoxyoxolan-2-yl]methanol
CID 70448323
N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-methyl-1-phenylmethanamine
CID 71694981

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3,5-bis(phenylmethoxy)oxan-2-yl]methanol?
The IUPAC name of [(2R,3R,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3,5-bis(phenylmethoxy)oxan-2-yl]methanol (CID 70223996) is [(2R,3R,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3,5-bis(phenylmethoxy)oxan-2-yl]methanol.
What is the SMILES notation for [(2R,3R,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3,5-bis(phenylmethoxy)oxan-2-yl]methanol?
The canonical SMILES for [(2R,3R,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3,5-bis(phenylmethoxy)oxan-2-yl]methanol is O=S(=O)(c1ccccc1)n1cc(CCO[C@@H]2O[C@H](CO)[C@H](OCc3ccccc3)C[C@H]2OCc2ccccc2)c2ccccc21.
What is the InChIKey of [(2R,3R,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3,5-bis(phenylmethoxy)oxan-2-yl]methanol?
The InChIKey is MZVQKROBBKDSSP-MGXDLYCJSA-N. The full InChI is InChI=1S/C36H37NO7S/c38-24-35-33(42-25-27-12-4-1-5-13-27)22-34(43-26-28-14-6-2-7-15-28)36(44-35)41-21-20-29-23-37(32-19-11-10-18-31(29)32)45(39,40)30-16-8-3-9-17-30/h1-19,23,33-36,38H,20-22,24-26H2/t33-,34-,35-,36-/m1/s1.
What are the key properties of [(2R,3R,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3,5-bis(phenylmethoxy)oxan-2-yl]methanol?
[(2R,3R,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3,5-bis(phenylmethoxy)oxan-2-yl]methanol has a molecular weight of 627.76 g/mol, XLogP of 5.72, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3,5-bis(phenylmethoxy)oxan-2-yl]methanol is sourced from PubChem (CID 70223996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).