methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(dibenzylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C34H41NO13 — CID 10532485

IUPACmethyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(dibenzylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(OC(C)=O)C[C@H](OC(C)=O)[C@@H](N(Cc2ccccc2)Cc2ccccc2)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C34H41NO13/c1-21(36)43-20-29(45-23(3)38)31(46-24(4)39)32-30(28(44-22(2)37)17-34(48-32,33(41)42-6)47-25(5)40)35(18-26-13-9-7-10-14-26)19-27-15-11-8-12-16-27/h7-16,28-32H,17-20H2,1-6H3/t28-,29+,30+,31+,32+,34-/m0/s1
InChIKeyXCAJDGMOKUDPSA-POZLCQPYSA-N
MW671.70 g/mol
LogP2.64
Rot. Bonds14

About methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(dibenzylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(dibenzylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 10532485) has the molecular formula C34H41NO13 and a molecular weight of 671.70 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(dibenzylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(dibenzylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID10532485
Molecular FormulaC34H41NO13
Molecular Weight671.70 g/mol
Exact Mass671.26
IUPAC Namemethyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(dibenzylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(OC(C)=O)C[C@H](OC(C)=O)[C@@H](N(Cc2ccccc2)Cc2ccccc2)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C34H41NO13/c1-21(36)43-20-29(45-23(3)38)31(46-24(4)39)32-30(28(44-22(2)37)17-34(48-32,33(41)42-6)47-25(5)40)35(18-26-13-9-7-10-14-26)19-27-15-11-8-12-16-27/h7-16,28-32H,17-20H2,1-6H3/t28-,29+,30+,31+,32+,34-/m0/s1
InChIKeyXCAJDGMOKUDPSA-POZLCQPYSA-N
XLogP2.64
TPSA170.27 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.70
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(dibenzylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate with MolForge

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Related Compounds

5-acetamido-2-[9-(benzylamino)-9-oxononoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 44336399
5-acetamido-2-[5-(benzylamino)-5-oxopentoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 44336481
5-acetamido-2-[7-(benzylamino)-7-oxoheptoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 44336491
tert-butyl 3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 138973078
tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 138973735
[(2R,3R,4R,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-4-oxo-2-phenylpiperidin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 640200
(2R,4S,5R,6R)-5-acetamido-2-[2-(benzylamino)-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 101195098
Methyl (2S,5R)-5-(dibenzylamino)tetrahydro-2H-pyran-2-carboxylate
CID 68310069
Methyl 5-(dibenzylamino)-2-methyloxane-2-carboxylate
CID 68311094
methyl (2S)-5-(dibenzylamino)-5-methyloxane-2-carboxylate
CID 68311096
methyl (2S)-5-(dibenzylamino)oxane-2-carboxylate
CID 68311097
methyl (2S)-5-(dibenzylamino)-2-methyloxane-2-carboxylate
CID 70871867

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(dibenzylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(dibenzylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 10532485) is methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(dibenzylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(dibenzylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(dibenzylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@]1(OC(C)=O)C[C@H](OC(C)=O)[C@@H](N(Cc2ccccc2)Cc2ccccc2)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(dibenzylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is XCAJDGMOKUDPSA-POZLCQPYSA-N. The full InChI is InChI=1S/C34H41NO13/c1-21(36)43-20-29(45-23(3)38)31(46-24(4)39)32-30(28(44-22(2)37)17-34(48-32,33(41)42-6)47-25(5)40)35(18-26-13-9-7-10-14-26)19-27-15-11-8-12-16-27/h7-16,28-32H,17-20H2,1-6H3/t28-,29+,30+,31+,32+,34-/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(dibenzylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(dibenzylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 671.70 g/mol, XLogP of 2.64, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(dibenzylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 10532485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).