[(3R,5R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(5-nitroindol-1-yl)phenoxy]oxan-2-yl]methyl acetate

C28H27ClN2O12 — CID 118184496

IUPAC[(3R,5R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(5-nitroindol-1-yl)phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Oc2ccc(-n3ccc4cc([N+](=O)[O-])ccc43)cc2Cl)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H27ClN2O12/c1-14(32)38-13-24-25(39-15(2)33)26(40-16(3)34)27(41-17(4)35)28(43-24)42-23-8-6-19(12-21(23)29)30-10-9-18-11-20(31(36)37)5-7-22(18)30/h5-12,24-28H,13H2,1-4H3/t24?,25-,26?,27-,28+/m1/s1
InChIKeyOBAROPHSPCIVBQ-DNPCTHTHSA-N
MW618.98 g/mol
LogP3.65
Rot. Bonds9

About [(3R,5R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(5-nitroindol-1-yl)phenoxy]oxan-2-yl]methyl acetate

[(3R,5R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(5-nitroindol-1-yl)phenoxy]oxan-2-yl]methyl acetate (PubChem CID 118184496) has the molecular formula C28H27ClN2O12 and a molecular weight of 618.98 g/mol. Its IUPAC name is [(3R,5R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(5-nitroindol-1-yl)phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,5R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(5-nitroindol-1-yl)phenoxy]oxan-2-yl]methyl acetate
PubChem CID118184496
Molecular FormulaC28H27ClN2O12
Molecular Weight618.98 g/mol
Exact Mass618.13
IUPAC Name[(3R,5R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(5-nitroindol-1-yl)phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Oc2ccc(-n3ccc4cc([N+](=O)[O-])ccc43)cc2Cl)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H27ClN2O12/c1-14(32)38-13-24-25(39-15(2)33)26(40-16(3)34)27(41-17(4)35)28(43-24)42-23-8-6-19(12-21(23)29)30-10-9-18-11-20(31(36)37)5-7-22(18)30/h5-12,24-28H,13H2,1-4H3/t24?,25-,26?,27-,28+/m1/s1
InChIKeyOBAROPHSPCIVBQ-DNPCTHTHSA-N
XLogP3.65
TPSA171.73 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.98
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 71182446
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(2,4-dinitrophenoxy)oxan-2-yl]methyl acetate
CID 100923945
[3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate
CID 130452325
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-amino-2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 14559857
[3,4,5-triacetyloxy-6-(4-bromo-2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 75306551
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 13298512
[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 71182412
(3S,4S,6R)-2-(hydroxymethyl)-6-[2-methoxy-4-(5-nitroindol-1-yl)phenoxy]oxane-3,4,5-triol
CID 70933904
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(2-bromoethyl)-2-chlorophenoxy]oxan-2-yl]methyl acetate
CID 56614374
3-nitro-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 71262566
[(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
[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

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(5-nitroindol-1-yl)phenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,5R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(5-nitroindol-1-yl)phenoxy]oxan-2-yl]methyl acetate (CID 118184496) is [(3R,5R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(5-nitroindol-1-yl)phenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,5R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(5-nitroindol-1-yl)phenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,5R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(5-nitroindol-1-yl)phenoxy]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](Oc2ccc(-n3ccc4cc([N+](=O)[O-])ccc43)cc2Cl)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,5R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(5-nitroindol-1-yl)phenoxy]oxan-2-yl]methyl acetate?
The InChIKey is OBAROPHSPCIVBQ-DNPCTHTHSA-N. The full InChI is InChI=1S/C28H27ClN2O12/c1-14(32)38-13-24-25(39-15(2)33)26(40-16(3)34)27(41-17(4)35)28(43-24)42-23-8-6-19(12-21(23)29)30-10-9-18-11-20(31(36)37)5-7-22(18)30/h5-12,24-28H,13H2,1-4H3/t24?,25-,26?,27-,28+/m1/s1.
What are the key properties of [(3R,5R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(5-nitroindol-1-yl)phenoxy]oxan-2-yl]methyl acetate?
[(3R,5R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(5-nitroindol-1-yl)phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 618.98 g/mol, XLogP of 3.65, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(5-nitroindol-1-yl)phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 118184496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).