2-[[5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]amino]propane-1,3-diol

C38H45NO7 — CID 14299814

IUPAC2-[[5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]amino]propane-1,3-diol
SMILESOCC(CO)NC1CC(O)(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C38H45NO7/c40-22-33(23-41)39-34-21-38(42,28-43-24-29-13-5-1-6-14-29)37(46-27-32-19-11-4-12-20-32)36(45-26-31-17-9-3-10-18-31)35(34)44-25-30-15-7-2-8-16-30/h1-20,33-37,39-42H,21-28H2
InChIKeyDYSHUNINHUTCLX-UHFFFAOYSA-N
MW627.78 g/mol
LogP4.41
Rot. Bonds17

About 2-[[5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]amino]propane-1,3-diol

2-[[5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]amino]propane-1,3-diol (PubChem CID 14299814) has the molecular formula C38H45NO7 and a molecular weight of 627.78 g/mol. Its IUPAC name is 2-[[5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]amino]propane-1,3-diol
PubChem CID14299814
Molecular FormulaC38H45NO7
Molecular Weight627.78 g/mol
Exact Mass627.32
IUPAC Name2-[[5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]amino]propane-1,3-diol
SMILESOCC(CO)NC1CC(O)(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C38H45NO7/c40-22-33(23-41)39-34-21-38(42,28-43-24-29-13-5-1-6-14-29)37(46-27-32-19-11-4-12-20-32)36(45-26-31-17-9-3-10-18-31)35(34)44-25-30-15-7-2-8-16-30/h1-20,33-37,39-42H,21-28H2
InChIKeyDYSHUNINHUTCLX-UHFFFAOYSA-N
XLogP4.41
TPSA109.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.78
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]amino]propane-1,3-diol with MolForge

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Related Compounds

(1R,2R,3R,4S,5S,6R)-4,5-bis(benzyloxy)-2-(hydroxymethyl)-7-azabicyclo[4.1.0]heptan-3-ol
CID 89599415
Vvowbfvutcwshj-kigkkwdhsa-
CID 23241396
(3S,4S,5R,6R,7R)-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol
CID 134867184
(3R,4R,5R,6R,7R)-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol
CID 134867185
(3S,4S,5R,6R,7S)-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol
CID 134867186
(3R,4R,5R,6R,7S)-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol
CID 134867187
N-[(2R,3S,5S,6R)-1,4-dihydroxy-2,5,6,7-tetrakis(phenylmethoxy)heptan-3-yl]acetamide
CID 134972945
(1S,2S,4R,5S)-5-(2-phenylethylamino)-2,4-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexan-1-ol
CID 139194129
2,2,2-trifluoro-N-[(1S,2S,3R,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]acetamide
CID 23241394
[(1S,2R,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate
CID 23241395
N-[(1R,2S,3S,4R,5S,6R)-6-azido-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclohexyl]-2,2,2-trifluoroacetamide
CID 23241399
Rjtnsbtumumnoo-cchydillsa-
CID 11803213

Frequently Asked Questions

What is the IUPAC name of 2-[[5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]amino]propane-1,3-diol?
The IUPAC name of 2-[[5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]amino]propane-1,3-diol (CID 14299814) is 2-[[5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]amino]propane-1,3-diol is OCC(CO)NC1CC(O)(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 2-[[5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]amino]propane-1,3-diol?
The InChIKey is DYSHUNINHUTCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45NO7/c40-22-33(23-41)39-34-21-38(42,28-43-24-29-13-5-1-6-14-29)37(46-27-32-19-11-4-12-20-32)36(45-26-31-17-9-3-10-18-31)35(34)44-25-30-15-7-2-8-16-30/h1-20,33-37,39-42H,21-28H2.
What are the key properties of 2-[[5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]amino]propane-1,3-diol?
2-[[5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]amino]propane-1,3-diol has a molecular weight of 627.78 g/mol, XLogP of 4.41, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]amino]propane-1,3-diol is sourced from PubChem (CID 14299814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).