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

C34H37NO6 — CID 171124334

IUPAC(2R,3R,4R,5S,6R)-3-(4-methoxyanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
SMILESCOc1ccc(N[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]2O)cc1
InChIInChI=1S/C34H37NO6/c1-37-29-19-17-28(18-20-29)35-31-33(40-23-27-15-9-4-10-16-27)32(39-22-26-13-7-3-8-14-26)30(41-34(31)36)24-38-21-25-11-5-2-6-12-25/h2-20,30-36H,21-24H2,1H3/t30-,31-,32-,33-,34-/m1/s1
InChIKeyZHNYUXHWCHIXRX-SLXQPGMDSA-N
MW555.67 g/mol
LogP5.58
Rot. Bonds13

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

(2R,3R,4R,5S,6R)-3-(4-methoxyanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (PubChem CID 171124334) has the molecular formula C34H37NO6 and a molecular weight of 555.67 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-3-(4-methoxyanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-3-(4-methoxyanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
PubChem CID171124334
Molecular FormulaC34H37NO6
Molecular Weight555.67 g/mol
Exact Mass555.26
IUPAC Name(2R,3R,4R,5S,6R)-3-(4-methoxyanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
SMILESCOc1ccc(N[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]2O)cc1
InChIInChI=1S/C34H37NO6/c1-37-29-19-17-28(18-20-29)35-31-33(40-23-27-15-9-4-10-16-27)32(39-22-26-13-7-3-8-14-26)30(41-34(31)36)24-38-21-25-11-5-2-6-12-25/h2-20,30-36H,21-24H2,1H3/t30-,31-,32-,33-,34-/m1/s1
InChIKeyZHNYUXHWCHIXRX-SLXQPGMDSA-N
XLogP5.58
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(3S,4S,5S,6S)-4-(4-methoxyanilino)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2,5-diol
CID 10814024
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
(2R,3R,4S,5S,6R)-3,4-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-2-ol
CID 171123644
(2R,3R,4R,5S,6R)-3-(2-methylanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171123428
(2R,3R,4R,5S,6R)-5-[(4-methoxyphenyl)methoxy]-N-phenyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-amine
CID 100969791
(2R,3R,4R,5S,6R)-3-(2-bromoanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171126846
N-[(2R,3S,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 124526322
(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,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(2S,3R,4S,5R,6R)-4-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 70185855
(2R,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxan-2-ol
CID 171124149

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-3-(4-methoxyanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The IUPAC name of (2R,3R,4R,5S,6R)-3-(4-methoxyanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (CID 171124334) is (2R,3R,4R,5S,6R)-3-(4-methoxyanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.
What is the SMILES notation for (2R,3R,4R,5S,6R)-3-(4-methoxyanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The canonical SMILES for (2R,3R,4R,5S,6R)-3-(4-methoxyanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is COc1ccc(N[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]2O)cc1.
What is the InChIKey of (2R,3R,4R,5S,6R)-3-(4-methoxyanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The InChIKey is ZHNYUXHWCHIXRX-SLXQPGMDSA-N. The full InChI is InChI=1S/C34H37NO6/c1-37-29-19-17-28(18-20-29)35-31-33(40-23-27-15-9-4-10-16-27)32(39-22-26-13-7-3-8-14-26)30(41-34(31)36)24-38-21-25-11-5-2-6-12-25/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-(4-methoxyanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
(2R,3R,4R,5S,6R)-3-(4-methoxyanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol has a molecular weight of 555.67 g/mol, XLogP of 5.58, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-3-(4-methoxyanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is sourced from PubChem (CID 171124334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).