(3S,4S,5S,6S)-4-(4-methoxyanilino)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2,5-diol

C27H31NO6 — CID 10814024

IUPAC(3S,4S,5S,6S)-4-(4-methoxyanilino)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2,5-diol
SMILESCOc1ccc(N[C@H]2[C@H](O)[C@H](COCc3ccccc3)OC(O)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C27H31NO6/c1-31-22-14-12-21(13-15-22)28-24-25(29)23(18-32-16-19-8-4-2-5-9-19)34-27(30)26(24)33-17-20-10-6-3-7-11-20/h2-15,23-30H,16-18H2,1H3/t23-,24-,25+,26-,27?/m0/s1
InChIKeyUYIKREBHDAPKKN-GRFCAYFBSA-N
MW465.55 g/mol
LogP3.36
Rot. Bonds10

About (3S,4S,5S,6S)-4-(4-methoxyanilino)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2,5-diol

(3S,4S,5S,6S)-4-(4-methoxyanilino)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2,5-diol (PubChem CID 10814024) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is (3S,4S,5S,6S)-4-(4-methoxyanilino)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2,5-diol.

Molecular Properties

Compound Name(3S,4S,5S,6S)-4-(4-methoxyanilino)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2,5-diol
PubChem CID10814024
Molecular FormulaC27H31NO6
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC Name(3S,4S,5S,6S)-4-(4-methoxyanilino)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2,5-diol
SMILESCOc1ccc(N[C@H]2[C@H](O)[C@H](COCc3ccccc3)OC(O)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C27H31NO6/c1-31-22-14-12-21(13-15-22)28-24-25(29)23(18-32-16-19-8-4-2-5-9-19)34-27(30)26(24)33-17-20-10-6-3-7-11-20/h2-15,23-30H,16-18H2,1H3/t23-,24-,25+,26-,27?/m0/s1
InChIKeyUYIKREBHDAPKKN-GRFCAYFBSA-N
XLogP3.36
TPSA89.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.36
H-Bond Donors ≤ 53
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

(2R,3R,4R,5S,6R)-3-(4-methoxyanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171124334
(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
[2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate
CID 171122808
(3R,6R)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 138967093
(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)-2-[(2R,3S,4S,5R,6R)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-6-methyl-4-phenylmethoxyoxan-3-ol
CID 171126595
(2S,3R,4S,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
CID 10769142
(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 (3S,4S,5S,6S)-4-(4-methoxyanilino)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2,5-diol?
The IUPAC name of (3S,4S,5S,6S)-4-(4-methoxyanilino)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2,5-diol (CID 10814024) is (3S,4S,5S,6S)-4-(4-methoxyanilino)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2,5-diol.
What is the SMILES notation for (3S,4S,5S,6S)-4-(4-methoxyanilino)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2,5-diol?
The canonical SMILES for (3S,4S,5S,6S)-4-(4-methoxyanilino)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2,5-diol is COc1ccc(N[C@H]2[C@H](O)[C@H](COCc3ccccc3)OC(O)[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of (3S,4S,5S,6S)-4-(4-methoxyanilino)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2,5-diol?
The InChIKey is UYIKREBHDAPKKN-GRFCAYFBSA-N. The full InChI is InChI=1S/C27H31NO6/c1-31-22-14-12-21(13-15-22)28-24-25(29)23(18-32-16-19-8-4-2-5-9-19)34-27(30)26(24)33-17-20-10-6-3-7-11-20/h2-15,23-30H,16-18H2,1H3/t23-,24-,25+,26-,27?/m0/s1.
What are the key properties of (3S,4S,5S,6S)-4-(4-methoxyanilino)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2,5-diol?
(3S,4S,5S,6S)-4-(4-methoxyanilino)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2,5-diol has a molecular weight of 465.55 g/mol, XLogP of 3.36, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,6S)-4-(4-methoxyanilino)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2,5-diol is sourced from PubChem (CID 10814024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).