[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-iodo-5-nitrobenzoyl)amino]oxan-2-yl]methyl acetate

C21H23IN2O12 — CID 71507034

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-iodo-5-nitrobenzoyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=O)c2cc([N+](=O)[O-])ccc2I)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H23IN2O12/c1-9(25)32-8-16-17(33-10(2)26)18(34-11(3)27)19(35-12(4)28)21(36-16)23-20(29)14-7-13(24(30)31)5-6-15(14)22/h5-7,16-19,21H,8H2,1-4H3,(H,23,29)/t16-,17+,18+,19-,21-/m1/s1
InChIKeyLWHMLTXWYVYDTA-WVXKDWSHSA-N
MW622.32 g/mol
LogP1.01
Rot. Bonds8

About [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-iodo-5-nitrobenzoyl)amino]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-iodo-5-nitrobenzoyl)amino]oxan-2-yl]methyl acetate (PubChem CID 71507034) has the molecular formula C21H23IN2O12 and a molecular weight of 622.32 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-iodo-5-nitrobenzoyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-iodo-5-nitrobenzoyl)amino]oxan-2-yl]methyl acetate
PubChem CID71507034
Molecular FormulaC21H23IN2O12
Molecular Weight622.32 g/mol
Exact Mass622.03
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-iodo-5-nitrobenzoyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=O)c2cc([N+](=O)[O-])ccc2I)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H23IN2O12/c1-9(25)32-8-16-17(33-10(2)26)18(34-11(3)27)19(35-12(4)28)21(36-16)23-20(29)14-7-13(24(30)31)5-6-15(14)22/h5-7,16-19,21H,8H2,1-4H3,(H,23,29)/t16-,17+,18+,19-,21-/m1/s1
InChIKeyLWHMLTXWYVYDTA-WVXKDWSHSA-N
XLogP1.01
TPSA186.67 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.32
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2-chloro-4-nitrobenzoyl)amino]-2-(hydroxymethyl)oxan-3-yl] acetate
CID 142216379
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate
CID 102290986
[(3R,4S,6R)-3,4,5-triacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate
CID 89026191
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 13298512
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(2,4-dinitrophenoxy)oxan-2-yl]methyl acetate
CID 100923945
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate
CID 42044612
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3-nitrobenzoate
CID 122219988
[(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 11917921
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 71182446
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 10367344
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-6-bromo-5-(2,4-dinitroanilino)oxan-2-yl]methyl acetate
CID 88773531
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate
CID 102481578

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-iodo-5-nitrobenzoyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-iodo-5-nitrobenzoyl)amino]oxan-2-yl]methyl acetate (CID 71507034) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-iodo-5-nitrobenzoyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-iodo-5-nitrobenzoyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-iodo-5-nitrobenzoyl)amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](NC(=O)c2cc([N+](=O)[O-])ccc2I)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-iodo-5-nitrobenzoyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is LWHMLTXWYVYDTA-WVXKDWSHSA-N. The full InChI is InChI=1S/C21H23IN2O12/c1-9(25)32-8-16-17(33-10(2)26)18(34-11(3)27)19(35-12(4)28)21(36-16)23-20(29)14-7-13(24(30)31)5-6-15(14)22/h5-7,16-19,21H,8H2,1-4H3,(H,23,29)/t16-,17+,18+,19-,21-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-iodo-5-nitrobenzoyl)amino]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-iodo-5-nitrobenzoyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 622.32 g/mol, XLogP of 1.01, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-iodo-5-nitrobenzoyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 71507034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).