methyl (2R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyloxane-2-carboxylate

C31H41NO8 — CID 90352422

IUPACmethyl (2R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyloxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OCCN(Cc2ccccc2)C(=O)OCc2ccccc2)CC(C)[C@@H](C)C([C@H](C)COC(C)=O)O1
InChIInChI=1S/C31H41NO8/c1-22-18-31(29(34)36-5,40-28(24(22)3)23(2)20-37-25(4)33)39-17-16-32(19-26-12-8-6-9-13-26)30(35)38-21-27-14-10-7-11-15-27/h6-15,22-24,28H,16-21H2,1-5H3/t22?,23-,24-,28?,31-/m1/s1
InChIKeyBNRNKAOQEAOPBT-SFWLXPKQSA-N
MW555.67 g/mol
LogP4.97
Rot. Bonds12

About methyl (2R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyloxane-2-carboxylate

methyl (2R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyloxane-2-carboxylate (PubChem CID 90352422) has the molecular formula C31H41NO8 and a molecular weight of 555.67 g/mol. Its IUPAC name is methyl (2R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyloxane-2-carboxylate
PubChem CID90352422
Molecular FormulaC31H41NO8
Molecular Weight555.67 g/mol
Exact Mass555.28
IUPAC Namemethyl (2R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyloxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OCCN(Cc2ccccc2)C(=O)OCc2ccccc2)CC(C)[C@@H](C)C([C@H](C)COC(C)=O)O1
InChIInChI=1S/C31H41NO8/c1-22-18-31(29(34)36-5,40-28(24(22)3)23(2)20-37-25(4)33)39-17-16-32(19-26-12-8-6-9-13-26)30(35)38-21-27-14-10-7-11-15-27/h6-15,22-24,28H,16-21H2,1-5H3/t22?,23-,24-,28?,31-/m1/s1
InChIKeyBNRNKAOQEAOPBT-SFWLXPKQSA-N
XLogP4.97
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.67
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyloxane-2-carboxylate?
The IUPAC name of methyl (2R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyloxane-2-carboxylate (CID 90352422) is methyl (2R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyloxane-2-carboxylate is COC(=O)[C@@]1(OCCN(Cc2ccccc2)C(=O)OCc2ccccc2)CC(C)[C@@H](C)C([C@H](C)COC(C)=O)O1.
What is the InChIKey of methyl (2R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyloxane-2-carboxylate?
The InChIKey is BNRNKAOQEAOPBT-SFWLXPKQSA-N. The full InChI is InChI=1S/C31H41NO8/c1-22-18-31(29(34)36-5,40-28(24(22)3)23(2)20-37-25(4)33)39-17-16-32(19-26-12-8-6-9-13-26)30(35)38-21-27-14-10-7-11-15-27/h6-15,22-24,28H,16-21H2,1-5H3/t22?,23-,24-,28?,31-/m1/s1.
What are the key properties of methyl (2R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyloxane-2-carboxylate?
methyl (2R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyloxane-2-carboxylate has a molecular weight of 555.67 g/mol, XLogP of 4.97, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 90352422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).