[(2R,3R,4R,6S)-3,4-diacetyloxy-6-[2-nitro-4-[2-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]oxan-2-yl]methyl acetate

C27H28N2O15 — CID 163614121

IUPAC[(2R,3R,4R,6S)-3,4-diacetyloxy-6-[2-nitro-4-[2-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc(CCOC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2[N+](=O)[O-])C[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C27H28N2O15/c1-15(30)39-14-24-26(41-17(3)32)23(40-16(2)31)13-25(44-24)43-22-9-4-18(12-21(22)29(36)37)10-11-38-27(33)42-20-7-5-19(6-8-20)28(34)35/h4-9,12,23-26H,10-11,13-14H2,1-3H3/t23-,24-,25-,26-/m1/s1
InChIKeyHINDTNKDAGTJHG-VEYUFSJPSA-N
MW620.52 g/mol
LogP3.18
Rot. Bonds12

About [(2R,3R,4R,6S)-3,4-diacetyloxy-6-[2-nitro-4-[2-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]oxan-2-yl]methyl acetate

[(2R,3R,4R,6S)-3,4-diacetyloxy-6-[2-nitro-4-[2-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 163614121) has the molecular formula C27H28N2O15 and a molecular weight of 620.52 g/mol. Its IUPAC name is [(2R,3R,4R,6S)-3,4-diacetyloxy-6-[2-nitro-4-[2-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,6S)-3,4-diacetyloxy-6-[2-nitro-4-[2-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]oxan-2-yl]methyl acetate
PubChem CID163614121
Molecular FormulaC27H28N2O15
Molecular Weight620.52 g/mol
Exact Mass620.15
IUPAC Name[(2R,3R,4R,6S)-3,4-diacetyloxy-6-[2-nitro-4-[2-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc(CCOC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2[N+](=O)[O-])C[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C27H28N2O15/c1-15(30)39-14-24-26(41-17(3)32)23(40-16(2)31)13-25(44-24)43-22-9-4-18(12-21(22)29(36)37)10-11-38-27(33)42-20-7-5-19(6-8-20)28(34)35/h4-9,12,23-26H,10-11,13-14H2,1-3H3/t23-,24-,25-,26-/m1/s1
InChIKeyHINDTNKDAGTJHG-VEYUFSJPSA-N
XLogP3.18
TPSA219.17 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.52
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)carbonyloxyoxan-2-yl]methyl acetate
CID 166546045
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-nitrophenoxy)carbonyloxypropoxy]oxan-2-yl]methyl acetate
CID 59745208
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(2,4-dinitrophenoxy)oxan-2-yl]methyl acetate
CID 100923945
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)carbonyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102021321
tert-butyl N-methylcarbamate;methyl 4-acetyloxy-6-[2-nitro-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 176916959
[3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 164565559
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 13298512
[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-nitro-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]oxan-2-yl]methyl acetate
CID 54181150
[(2R,3S,4R,6R)-3,4-diacetyloxy-6-[(3,4-dimethoxyphenyl)methoxy]oxan-2-yl]methyl acetate
CID 10939099
[3,4-diacetyloxy-5-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 4138276
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(4-nitrophenyl)ethoxy]oxan-2-yl]methyl acetate
CID 118535953
[(2R,3R,4R,6S)-3,4-diacetyloxy-6-[4-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate
CID 154954533

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6S)-3,4-diacetyloxy-6-[2-nitro-4-[2-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,6S)-3,4-diacetyloxy-6-[2-nitro-4-[2-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]oxan-2-yl]methyl acetate (CID 163614121) is [(2R,3R,4R,6S)-3,4-diacetyloxy-6-[2-nitro-4-[2-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,6S)-3,4-diacetyloxy-6-[2-nitro-4-[2-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,6S)-3,4-diacetyloxy-6-[2-nitro-4-[2-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2ccc(CCOC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2[N+](=O)[O-])C[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,6S)-3,4-diacetyloxy-6-[2-nitro-4-[2-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]oxan-2-yl]methyl acetate?
The InChIKey is HINDTNKDAGTJHG-VEYUFSJPSA-N. The full InChI is InChI=1S/C27H28N2O15/c1-15(30)39-14-24-26(41-17(3)32)23(40-16(2)31)13-25(44-24)43-22-9-4-18(12-21(22)29(36)37)10-11-38-27(33)42-20-7-5-19(6-8-20)28(34)35/h4-9,12,23-26H,10-11,13-14H2,1-3H3/t23-,24-,25-,26-/m1/s1.
What are the key properties of [(2R,3R,4R,6S)-3,4-diacetyloxy-6-[2-nitro-4-[2-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4R,6S)-3,4-diacetyloxy-6-[2-nitro-4-[2-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 620.52 g/mol, XLogP of 3.18, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,6S)-3,4-diacetyloxy-6-[2-nitro-4-[2-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 163614121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).