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

C34H37NO5 — CID 171123428

IUPAC(2R,3R,4R,5S,6R)-3-(2-methylanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
SMILESCc1ccccc1N[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1O
InChIInChI=1S/C34H37NO5/c1-25-13-11-12-20-29(25)35-31-33(39-23-28-18-9-4-10-19-28)32(38-22-27-16-7-3-8-17-27)30(40-34(31)36)24-37-21-26-14-5-2-6-15-26/h2-20,30-36H,21-24H2,1H3/t30-,31-,32-,33-,34-/m1/s1
InChIKeyHHDJLYPQVUGBIJ-SLXQPGMDSA-N
MW539.67 g/mol
LogP5.88
Rot. Bonds12

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

(2R,3R,4R,5S,6R)-3-(2-methylanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (PubChem CID 171123428) has the molecular formula C34H37NO5 and a molecular weight of 539.67 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-3-(2-methylanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-3-(2-methylanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
PubChem CID171123428
Molecular FormulaC34H37NO5
Molecular Weight539.67 g/mol
Exact Mass539.27
IUPAC Name(2R,3R,4R,5S,6R)-3-(2-methylanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
SMILESCc1ccccc1N[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1O
InChIInChI=1S/C34H37NO5/c1-25-13-11-12-20-29(25)35-31-33(39-23-28-18-9-4-10-19-28)32(38-22-27-16-7-3-8-17-27)30(40-34(31)36)24-37-21-26-14-5-2-6-15-26/h2-20,30-36H,21-24H2,1H3/t30-,31-,32-,33-,34-/m1/s1
InChIKeyHHDJLYPQVUGBIJ-SLXQPGMDSA-N
XLogP5.88
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.67
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4R,5S,6R)-3-(2-methylanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol with MolForge

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Related Compounds

(2R,3R,4R,5S,6R)-3-(2-bromoanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171126846
(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,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
(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
(2S,3R,4S,5R,6R)-4-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 70185855
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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-3-(2-methylanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The IUPAC name of (2R,3R,4R,5S,6R)-3-(2-methylanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (CID 171123428) is (2R,3R,4R,5S,6R)-3-(2-methylanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.
What is the SMILES notation for (2R,3R,4R,5S,6R)-3-(2-methylanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The canonical SMILES for (2R,3R,4R,5S,6R)-3-(2-methylanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is Cc1ccccc1N[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S,6R)-3-(2-methylanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The InChIKey is HHDJLYPQVUGBIJ-SLXQPGMDSA-N. The full InChI is InChI=1S/C34H37NO5/c1-25-13-11-12-20-29(25)35-31-33(39-23-28-18-9-4-10-19-28)32(38-22-27-16-7-3-8-17-27)30(40-34(31)36)24-37-21-26-14-5-2-6-15-26/h2-20,30-36H,21-24H2,1H3/t30-,31-,32-,33-,34-/m1/s1.
What are the key properties of (2R,3R,4R,5S,6R)-3-(2-methylanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
(2R,3R,4R,5S,6R)-3-(2-methylanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol has a molecular weight of 539.67 g/mol, XLogP of 5.88, 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-methylanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is sourced from PubChem (CID 171123428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).