[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate

C26H31NO16 — CID 101384613

IUPAC[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2CO[C@@H](Oc3ccc([N+](=O)[O-])cc3)[C@H](OC(C)=O)[C@H]2OC(C)=O)OC[C@H]1OC(C)=O
InChIInChI=1S/C26H31NO16/c1-12(28)37-19-10-36-26(24(41-16(5)32)21(19)38-13(2)29)43-20-11-35-25(23(40-15(4)31)22(20)39-14(3)30)42-18-8-6-17(7-9-18)27(33)34/h6-9,19-26H,10-11H2,1-5H3/t19-,20-,21+,22+,23-,24-,25+,26+/m1/s1
InChIKeyGYBDFDYYIVUBJW-FVWBIGPJSA-N
MW613.53 g/mol
LogP0.73
Rot. Bonds10

About [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate

[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate (PubChem CID 101384613) has the molecular formula C26H31NO16 and a molecular weight of 613.53 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate
PubChem CID101384613
Molecular FormulaC26H31NO16
Molecular Weight613.53 g/mol
Exact Mass613.16
IUPAC Name[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2CO[C@@H](Oc3ccc([N+](=O)[O-])cc3)[C@H](OC(C)=O)[C@H]2OC(C)=O)OC[C@H]1OC(C)=O
InChIInChI=1S/C26H31NO16/c1-12(28)37-19-10-36-26(24(41-16(5)32)21(19)38-13(2)29)43-20-11-35-25(23(40-15(4)31)22(20)39-14(3)30)42-18-8-6-17(7-9-18)27(33)34/h6-9,19-26H,10-11H2,1-5H3/t19-,20-,21+,22+,23-,24-,25+,26+/m1/s1
InChIKeyGYBDFDYYIVUBJW-FVWBIGPJSA-N
XLogP0.73
TPSA211.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.53
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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'}

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Related Compounds

[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5R)-3,5-diacetyloxy-2-(4-nitrophenoxy)oxan-4-yl]oxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 101384612
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate
CID 71307117
[4,5-diacetyloxy-6-[4,5-diacetyloxy-6-(2-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate
CID 45040088
[(3S,3aR,6S,6aR)-3-(4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
CID 126646670
[4,5-diacetyloxy-6-(4-iodophenoxy)oxan-3-yl] acetate
CID 76517783
[4,5-diacetyloxy-6-(4-chlorophenoxy)oxan-3-yl] acetate
CID 3589094
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxynaphthalen-2-yl]oxyoxan-3-yl] acetate
CID 44582320
[(3R,4S,5R,6S)-6-(4-acetamidophenoxy)-4,5-diacetyloxyoxan-3-yl] acetate
CID 11101630
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 10951584
[(3R,4S,5S,6R)-4-acetyloxy-6-(2,4-dinitrophenoxy)-5-fluorooxan-3-yl] acetate
CID 172882906
(4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol
CID 166604487
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(methoxymethyl)-6-(4-nitrophenoxy)oxan-3-yl] acetate
CID 101026214

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate (CID 101384613) is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2CO[C@@H](Oc3ccc([N+](=O)[O-])cc3)[C@H](OC(C)=O)[C@H]2OC(C)=O)OC[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate?
The InChIKey is GYBDFDYYIVUBJW-FVWBIGPJSA-N. The full InChI is InChI=1S/C26H31NO16/c1-12(28)37-19-10-36-26(24(41-16(5)32)21(19)38-13(2)29)43-20-11-35-25(23(40-15(4)31)22(20)39-14(3)30)42-18-8-6-17(7-9-18)27(33)34/h6-9,19-26H,10-11H2,1-5H3/t19-,20-,21+,22+,23-,24-,25+,26+/m1/s1.
What are the key properties of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate?
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate has a molecular weight of 613.53 g/mol, XLogP of 0.73, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 101384613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).