(3S,4S,6R)-2-(hydroxymethyl)-6-[2-methoxy-4-(5-nitroindol-1-yl)phenoxy]oxane-3,4,5-triol

C21H22N2O9 — CID 70933904

IUPAC(3S,4S,6R)-2-(hydroxymethyl)-6-[2-methoxy-4-(5-nitroindol-1-yl)phenoxy]oxane-3,4,5-triol
SMILESCOc1cc(-n2ccc3cc([N+](=O)[O-])ccc32)ccc1O[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C21H22N2O9/c1-30-16-9-12(22-7-6-11-8-13(23(28)29)2-4-14(11)22)3-5-15(16)31-21-20(27)19(26)18(25)17(10-24)32-21/h2-9,17-21,24-27H,10H2,1H3/t17?,18-,19+,20?,21+/m1/s1
InChIKeyFISIQEFCCCFHDL-JRXKHZKBSA-N
MW446.41 g/mol
LogP0.73
Rot. Bonds6

About (3S,4S,6R)-2-(hydroxymethyl)-6-[2-methoxy-4-(5-nitroindol-1-yl)phenoxy]oxane-3,4,5-triol

(3S,4S,6R)-2-(hydroxymethyl)-6-[2-methoxy-4-(5-nitroindol-1-yl)phenoxy]oxane-3,4,5-triol (PubChem CID 70933904) has the molecular formula C21H22N2O9 and a molecular weight of 446.41 g/mol. Its IUPAC name is (3S,4S,6R)-2-(hydroxymethyl)-6-[2-methoxy-4-(5-nitroindol-1-yl)phenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4S,6R)-2-(hydroxymethyl)-6-[2-methoxy-4-(5-nitroindol-1-yl)phenoxy]oxane-3,4,5-triol
PubChem CID70933904
Molecular FormulaC21H22N2O9
Molecular Weight446.41 g/mol
Exact Mass446.13
IUPAC Name(3S,4S,6R)-2-(hydroxymethyl)-6-[2-methoxy-4-(5-nitroindol-1-yl)phenoxy]oxane-3,4,5-triol
SMILESCOc1cc(-n2ccc3cc([N+](=O)[O-])ccc32)ccc1O[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C21H22N2O9/c1-30-16-9-12(22-7-6-11-8-13(23(28)29)2-4-14(11)22)3-5-15(16)31-21-20(27)19(26)18(25)17(10-24)32-21/h2-9,17-21,24-27H,10H2,1H3/t17?,18-,19+,20?,21+/m1/s1
InChIKeyFISIQEFCCCFHDL-JRXKHZKBSA-N
XLogP0.73
TPSA156.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5S,6R)-2-(2-fluoro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53308502
(2S,4S,5S)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182093
(2S,3S,4R,5R,6S)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56845468
(2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14161009
(2R,3S,4R)-2-(hydroxymethyl)-5-(5-nitroindol-1-yl)oxolane-3,4-diol
CID 11197152
5-nitro-1-(3,4,5-trimethoxyphenyl)indole
CID 139938209
(2R,3R,4S,5S,6R)-2-[2-(dichloromethyl)-4-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10000059
[(3R,5R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(5-nitroindol-1-yl)phenoxy]oxan-2-yl]methyl acetate
CID 118184496
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
2-[2-(2-chloro-4-nitrophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71434031
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-(2-chloro-4-nitrophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24780669

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-2-(hydroxymethyl)-6-[2-methoxy-4-(5-nitroindol-1-yl)phenoxy]oxane-3,4,5-triol?
The IUPAC name of (3S,4S,6R)-2-(hydroxymethyl)-6-[2-methoxy-4-(5-nitroindol-1-yl)phenoxy]oxane-3,4,5-triol (CID 70933904) is (3S,4S,6R)-2-(hydroxymethyl)-6-[2-methoxy-4-(5-nitroindol-1-yl)phenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (3S,4S,6R)-2-(hydroxymethyl)-6-[2-methoxy-4-(5-nitroindol-1-yl)phenoxy]oxane-3,4,5-triol?
The canonical SMILES for (3S,4S,6R)-2-(hydroxymethyl)-6-[2-methoxy-4-(5-nitroindol-1-yl)phenoxy]oxane-3,4,5-triol is COc1cc(-n2ccc3cc([N+](=O)[O-])ccc32)ccc1O[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of (3S,4S,6R)-2-(hydroxymethyl)-6-[2-methoxy-4-(5-nitroindol-1-yl)phenoxy]oxane-3,4,5-triol?
The InChIKey is FISIQEFCCCFHDL-JRXKHZKBSA-N. The full InChI is InChI=1S/C21H22N2O9/c1-30-16-9-12(22-7-6-11-8-13(23(28)29)2-4-14(11)22)3-5-15(16)31-21-20(27)19(26)18(25)17(10-24)32-21/h2-9,17-21,24-27H,10H2,1H3/t17?,18-,19+,20?,21+/m1/s1.
What are the key properties of (3S,4S,6R)-2-(hydroxymethyl)-6-[2-methoxy-4-(5-nitroindol-1-yl)phenoxy]oxane-3,4,5-triol?
(3S,4S,6R)-2-(hydroxymethyl)-6-[2-methoxy-4-(5-nitroindol-1-yl)phenoxy]oxane-3,4,5-triol has a molecular weight of 446.41 g/mol, XLogP of 0.73, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-2-(hydroxymethyl)-6-[2-methoxy-4-(5-nitroindol-1-yl)phenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 70933904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).