(2R,3R,4R,5S,6R)-3-(2-bromoanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

C33H34BrNO5 — CID 171126846

IUPAC(2R,3R,4R,5S,6R)-3-(2-bromoanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
SMILESO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1Nc1ccccc1Br
InChIInChI=1S/C33H34BrNO5/c34-27-18-10-11-19-28(27)35-30-32(39-22-26-16-8-3-9-17-26)31(38-21-25-14-6-2-7-15-25)29(40-33(30)36)23-37-20-24-12-4-1-5-13-24/h1-19,29-33,35-36H,20-23H2/t29-,30-,31-,32-,33-/m1/s1
InChIKeyRNPOIDRTZKVESQ-YKNMHBIISA-N
MW604.54 g/mol
LogP6.33
Rot. Bonds12

About (2R,3R,4R,5S,6R)-3-(2-bromoanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

(2R,3R,4R,5S,6R)-3-(2-bromoanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (PubChem CID 171126846) has the molecular formula C33H34BrNO5 and a molecular weight of 604.54 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-3-(2-bromoanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-3-(2-bromoanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
PubChem CID171126846
Molecular FormulaC33H34BrNO5
Molecular Weight604.54 g/mol
Exact Mass603.16
IUPAC Name(2R,3R,4R,5S,6R)-3-(2-bromoanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
SMILESO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1Nc1ccccc1Br
InChIInChI=1S/C33H34BrNO5/c34-27-18-10-11-19-28(27)35-30-32(39-22-26-16-8-3-9-17-26)31(38-21-25-14-6-2-7-15-25)29(40-33(30)36)23-37-20-24-12-4-1-5-13-24/h1-19,29-33,35-36H,20-23H2/t29-,30-,31-,32-,33-/m1/s1
InChIKeyRNPOIDRTZKVESQ-YKNMHBIISA-N
XLogP6.33
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.54
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4R,5S,6R)-3-(2-methylanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171123428
(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
(2R,3R,4R,5S,6R)-3-(4-methoxyanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171124334
N-[(2R,3S,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 124526322
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane-2,3-diol
CID 14139647
2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 71762848
(2S,3S,4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)-3-(prop-2-enylamino)oxolan-2-ol
CID 25023230

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-3-(2-bromoanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The IUPAC name of (2R,3R,4R,5S,6R)-3-(2-bromoanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (CID 171126846) is (2R,3R,4R,5S,6R)-3-(2-bromoanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.
What is the SMILES notation for (2R,3R,4R,5S,6R)-3-(2-bromoanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The canonical SMILES for (2R,3R,4R,5S,6R)-3-(2-bromoanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1Nc1ccccc1Br.
What is the InChIKey of (2R,3R,4R,5S,6R)-3-(2-bromoanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The InChIKey is RNPOIDRTZKVESQ-YKNMHBIISA-N. The full InChI is InChI=1S/C33H34BrNO5/c34-27-18-10-11-19-28(27)35-30-32(39-22-26-16-8-3-9-17-26)31(38-21-25-14-6-2-7-15-25)29(40-33(30)36)23-37-20-24-12-4-1-5-13-24/h1-19,29-33,35-36H,20-23H2/t29-,30-,31-,32-,33-/m1/s1.
What are the key properties of (2R,3R,4R,5S,6R)-3-(2-bromoanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
(2R,3R,4R,5S,6R)-3-(2-bromoanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol has a molecular weight of 604.54 g/mol, XLogP of 6.33, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-3-(2-bromoanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is sourced from PubChem (CID 171126846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).