[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-nitrophenoxy)carbonyloxypropoxy]oxan-2-yl]methyl acetate

C24H29NO15 — CID 59745208

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-nitrophenoxy)carbonyloxypropoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCCCOC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H29NO15/c1-13(26)35-12-19-20(36-14(2)27)21(37-15(3)28)22(38-16(4)29)23(40-19)33-10-5-11-34-24(30)39-18-8-6-17(7-9-18)25(31)32/h6-9,19-23H,5,10-12H2,1-4H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeyHRMBTPYCDFXFJO-XNBWIAOKSA-N
MW571.49 g/mol
LogP1.60
Rot. Bonds12

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-nitrophenoxy)carbonyloxypropoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-nitrophenoxy)carbonyloxypropoxy]oxan-2-yl]methyl acetate (PubChem CID 59745208) has the molecular formula C24H29NO15 and a molecular weight of 571.49 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-nitrophenoxy)carbonyloxypropoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-nitrophenoxy)carbonyloxypropoxy]oxan-2-yl]methyl acetate
PubChem CID59745208
Molecular FormulaC24H29NO15
Molecular Weight571.49 g/mol
Exact Mass571.15
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-nitrophenoxy)carbonyloxypropoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCCCOC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H29NO15/c1-13(26)35-12-19-20(36-14(2)27)21(37-15(3)28)22(38-16(4)29)23(40-19)33-10-5-11-34-24(30)39-18-8-6-17(7-9-18)25(31)32/h6-9,19-23H,5,10-12H2,1-4H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeyHRMBTPYCDFXFJO-XNBWIAOKSA-N
XLogP1.60
TPSA202.33 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.49
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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,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
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 13298512
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 101336201
[4,5-diacetyloxy-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl]oxy-3-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 14299941
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10628919
[(3R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-3-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 131700695
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-nitrobenzoyl)phenoxy]oxan-2-yl]methyl acetate
CID 10099597
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-nitrobenzoate
CID 122219989
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,4-dinitroanilino)propoxy]oxan-2-yl]methyl acetate
CID 100970584
[3,4-diacetyloxy-5-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 4138276
[(3R,4R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 164941067

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-nitrophenoxy)carbonyloxypropoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-nitrophenoxy)carbonyloxypropoxy]oxan-2-yl]methyl acetate (CID 59745208) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-nitrophenoxy)carbonyloxypropoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-nitrophenoxy)carbonyloxypropoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-nitrophenoxy)carbonyloxypropoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OCCCOC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-nitrophenoxy)carbonyloxypropoxy]oxan-2-yl]methyl acetate?
The InChIKey is HRMBTPYCDFXFJO-XNBWIAOKSA-N. The full InChI is InChI=1S/C24H29NO15/c1-13(26)35-12-19-20(36-14(2)27)21(37-15(3)28)22(38-16(4)29)23(40-19)33-10-5-11-34-24(30)39-18-8-6-17(7-9-18)25(31)32/h6-9,19-23H,5,10-12H2,1-4H3/t19-,20-,21+,22-,23-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-nitrophenoxy)carbonyloxypropoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-nitrophenoxy)carbonyloxypropoxy]oxan-2-yl]methyl acetate has a molecular weight of 571.49 g/mol, XLogP of 1.60, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-nitrophenoxy)carbonyloxypropoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 59745208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).