(2R,3R,4S,5S,6R)-2-[benzhydryl(phenylmethoxy)amino]-6-(hydroxymethyl)oxane-3,4,5-triol

C26H29NO6 — CID 53308572

IUPAC(2R,3R,4S,5S,6R)-2-[benzhydryl(phenylmethoxy)amino]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](N(OCc2ccccc2)C(c2ccccc2)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H29NO6/c28-16-21-23(29)24(30)25(31)26(33-21)27(32-17-18-10-4-1-5-11-18)22(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21-26,28-31H,16-17H2/t21-,23-,24+,25-,26-/m1/s1
InChIKeyKRGFCPQLIKHSBI-XDXGNBCUSA-N
MW451.52 g/mol
LogP2.01
Rot. Bonds8

About (2R,3R,4S,5S,6R)-2-[benzhydryl(phenylmethoxy)amino]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[benzhydryl(phenylmethoxy)amino]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53308572) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[benzhydryl(phenylmethoxy)amino]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[benzhydryl(phenylmethoxy)amino]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53308572
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name(2R,3R,4S,5S,6R)-2-[benzhydryl(phenylmethoxy)amino]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](N(OCc2ccccc2)C(c2ccccc2)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H29NO6/c28-16-21-23(29)24(30)25(31)26(33-21)27(32-17-18-10-4-1-5-11-18)22(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21-26,28-31H,16-17H2/t21-,23-,24+,25-,26-/m1/s1
InChIKeyKRGFCPQLIKHSBI-XDXGNBCUSA-N
XLogP2.01
TPSA102.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,5R,6R)-1-benzyl-4,5-bis(phenylmethoxy)azepane-3,6-diol
CID 101691395
N-(N-Benzhydryl-N-ethoxy)-beta-D-glucopyranosylamine
CID 53308566
N-(N-Benzoxy-N-naphthalen-1-yl-methyl)-beta-D-glucopyranosylamine
CID 53308575
N-(N-Benzoxy-N-benzyl)-beta-D-glucopyranosylamine
CID 53308576
N-(N-Benzoxy-N-naphthalen-2-yl-methyl)-beta-D-glucopyranosylamine
CID 53308581
N-(N-Benzhydryl-N-methoxy)-beta-D-glucopyranosylamine
CID 53308584
(3S,4S,5R,6R)-1-benzyl-6-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol
CID 71681267
N-benzyl-N-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hydroxylamine
CID 102423157
N-[(1s,2s)-2-hydroxy-1-methyl-2-phenylethyl]-N-methyl-beta-d-galactopyranosylamine
CID 129764498
N-[(1s,2s)-2-hydroxy-1-methyl-2-phenylethyl]-N-methyl-beta-d-glucopyranosylamine
CID 129764599
(4S)-4-[(3S)-2-benzyl-4,4-dimethoxyoxazinan-3-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol
CID 134843173
(5R)-1-benzyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-3-ol
CID 134844643

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[benzhydryl(phenylmethoxy)amino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[benzhydryl(phenylmethoxy)amino]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53308572) is (2R,3R,4S,5S,6R)-2-[benzhydryl(phenylmethoxy)amino]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[benzhydryl(phenylmethoxy)amino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[benzhydryl(phenylmethoxy)amino]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](N(OCc2ccccc2)C(c2ccccc2)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[benzhydryl(phenylmethoxy)amino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KRGFCPQLIKHSBI-XDXGNBCUSA-N. The full InChI is InChI=1S/C26H29NO6/c28-16-21-23(29)24(30)25(31)26(33-21)27(32-17-18-10-4-1-5-11-18)22(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21-26,28-31H,16-17H2/t21-,23-,24+,25-,26-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[benzhydryl(phenylmethoxy)amino]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[benzhydryl(phenylmethoxy)amino]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 451.52 g/mol, XLogP of 2.01, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[benzhydryl(phenylmethoxy)amino]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53308572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).