methyl 6-[4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-bromooxan-3-yl]oxy-3-(2-chloroacetyl)oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate

C33H37BrClN3O13 — CID 13325733

IUPACmethyl 6-[4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-bromooxan-3-yl]oxy-3-(2-chloroacetyl)oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCOC(=O)C1OC(OC2C(COC(C)=O)OC(Br)C(N=[N+]=[N-])C2OC(C)=O)C(OCc2ccccc2)C(OCc2ccccc2)C1OC(=O)CCl
InChIInChI=1S/C33H37BrClN3O13/c1-18(39)44-17-22-25(26(47-19(2)40)24(37-38-36)31(34)48-22)50-33-30(46-16-21-12-8-5-9-13-21)27(45-15-20-10-6-4-7-11-20)28(49-23(41)14-35)29(51-33)32(42)43-3/h4-13,22,24-31,33H,14-17H2,1-3H3
InChIKeyFNSHQEXTWSPCDR-UHFFFAOYSA-N
MW799.02 g/mol
LogP3.88
Rot. Bonds15

About methyl 6-[4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-bromooxan-3-yl]oxy-3-(2-chloroacetyl)oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate

methyl 6-[4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-bromooxan-3-yl]oxy-3-(2-chloroacetyl)oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate (PubChem CID 13325733) has the molecular formula C33H37BrClN3O13 and a molecular weight of 799.02 g/mol. Its IUPAC name is methyl 6-[4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-bromooxan-3-yl]oxy-3-(2-chloroacetyl)oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-bromooxan-3-yl]oxy-3-(2-chloroacetyl)oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
PubChem CID13325733
Molecular FormulaC33H37BrClN3O13
Molecular Weight799.02 g/mol
Exact Mass797.12
IUPAC Namemethyl 6-[4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-bromooxan-3-yl]oxy-3-(2-chloroacetyl)oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCOC(=O)C1OC(OC2C(COC(C)=O)OC(Br)C(N=[N+]=[N-])C2OC(C)=O)C(OCc2ccccc2)C(OCc2ccccc2)C1OC(=O)CCl
InChIInChI=1S/C33H37BrClN3O13/c1-18(39)44-17-22-25(26(47-19(2)40)24(37-38-36)31(34)48-22)50-33-30(46-16-21-12-8-5-9-13-21)27(45-15-20-10-6-4-7-11-20)28(49-23(41)14-35)29(51-33)32(42)43-3/h4-13,22,24-31,33H,14-17H2,1-3H3
InChIKeyFNSHQEXTWSPCDR-UHFFFAOYSA-N
XLogP3.88
TPSA200.11 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.02
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-bromooxan-3-yl]oxy-3-(2-chloroacetyl)oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The IUPAC name of methyl 6-[4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-bromooxan-3-yl]oxy-3-(2-chloroacetyl)oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate (CID 13325733) is methyl 6-[4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-bromooxan-3-yl]oxy-3-(2-chloroacetyl)oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl 6-[4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-bromooxan-3-yl]oxy-3-(2-chloroacetyl)oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The canonical SMILES for methyl 6-[4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-bromooxan-3-yl]oxy-3-(2-chloroacetyl)oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate is COC(=O)C1OC(OC2C(COC(C)=O)OC(Br)C(N=[N+]=[N-])C2OC(C)=O)C(OCc2ccccc2)C(OCc2ccccc2)C1OC(=O)CCl.
What is the InChIKey of methyl 6-[4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-bromooxan-3-yl]oxy-3-(2-chloroacetyl)oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The InChIKey is FNSHQEXTWSPCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37BrClN3O13/c1-18(39)44-17-22-25(26(47-19(2)40)24(37-38-36)31(34)48-22)50-33-30(46-16-21-12-8-5-9-13-21)27(45-15-20-10-6-4-7-11-20)28(49-23(41)14-35)29(51-33)32(42)43-3/h4-13,22,24-31,33H,14-17H2,1-3H3.
What are the key properties of methyl 6-[4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-bromooxan-3-yl]oxy-3-(2-chloroacetyl)oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
methyl 6-[4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-bromooxan-3-yl]oxy-3-(2-chloroacetyl)oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate has a molecular weight of 799.02 g/mol, XLogP of 3.88, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-bromooxan-3-yl]oxy-3-(2-chloroacetyl)oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate is sourced from PubChem (CID 13325733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).