[(3R,5R)-3-(aminomethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate

C30H35NO6 — CID 166975135

IUPAC[(3R,5R)-3-(aminomethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
SMILESCC(=O)OC1OC(COCc2ccccc2)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1CN
InChIInChI=1S/C30H35NO6/c1-22(32)36-30-26(17-31)28(34-19-24-13-7-3-8-14-24)29(35-20-25-15-9-4-10-16-25)27(37-30)21-33-18-23-11-5-2-6-12-23/h2-16,26-30H,17-21,31H2,1H3/t26-,27?,28?,29+,30?/m1/s1
InChIKeyWWNMMRTXKCGECH-UZZKRBRHSA-N
MW505.61 g/mol
LogP4.24
Rot. Bonds12

About [(3R,5R)-3-(aminomethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate

[(3R,5R)-3-(aminomethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate (PubChem CID 166975135) has the molecular formula C30H35NO6 and a molecular weight of 505.61 g/mol. Its IUPAC name is [(3R,5R)-3-(aminomethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate.

Molecular Properties

Compound Name[(3R,5R)-3-(aminomethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
PubChem CID166975135
Molecular FormulaC30H35NO6
Molecular Weight505.61 g/mol
Exact Mass505.25
IUPAC Name[(3R,5R)-3-(aminomethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
SMILESCC(=O)OC1OC(COCc2ccccc2)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1CN
InChIInChI=1S/C30H35NO6/c1-22(32)36-30-26(17-31)28(34-19-24-13-7-3-8-14-24)29(35-20-25-15-9-4-10-16-25)27(37-30)21-33-18-23-11-5-2-6-12-23/h2-16,26-30H,17-21,31H2,1H3/t26-,27?,28?,29+,30?/m1/s1
InChIKeyWWNMMRTXKCGECH-UZZKRBRHSA-N
XLogP4.24
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
[(3R,4S,5S,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 102459896
[(2R,3S,4S,5R,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 70185856
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102331110
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440
[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 561002
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[3,4-diacetyloxy-6-[2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 162995087
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 57325944

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-(aminomethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate?
The IUPAC name of [(3R,5R)-3-(aminomethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate (CID 166975135) is [(3R,5R)-3-(aminomethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate.
What is the SMILES notation for [(3R,5R)-3-(aminomethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate?
The canonical SMILES for [(3R,5R)-3-(aminomethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate is CC(=O)OC1OC(COCc2ccccc2)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1CN.
What is the InChIKey of [(3R,5R)-3-(aminomethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate?
The InChIKey is WWNMMRTXKCGECH-UZZKRBRHSA-N. The full InChI is InChI=1S/C30H35NO6/c1-22(32)36-30-26(17-31)28(34-19-24-13-7-3-8-14-24)29(35-20-25-15-9-4-10-16-25)27(37-30)21-33-18-23-11-5-2-6-12-23/h2-16,26-30H,17-21,31H2,1H3/t26-,27?,28?,29+,30?/m1/s1.
What are the key properties of [(3R,5R)-3-(aminomethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate?
[(3R,5R)-3-(aminomethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate has a molecular weight of 505.61 g/mol, XLogP of 4.24, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-(aminomethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate is sourced from PubChem (CID 166975135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).