methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-nitrophenoxy]oxane-2-carboxylate

C22H29NO10 — CID 167628409

IUPACmethyl (2S,3S,4S,5R,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-nitrophenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2cc([N+](=O)[O-])ccc2C(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C22H29NO10/c1-11-12(2)18(30-13(3)24)21(32-17(11)20(26)29-7)31-16-10-14(23(27)28)8-9-15(16)19(25)33-22(4,5)6/h8-12,17-18,21H,1-7H3/t11-,12-,17-,18+,21+/m0/s1
InChIKeyJBNQAYUOYYEELQ-HXYVNAMPSA-N
MW467.47 g/mol
LogP3.03
Rot. Bonds6

About methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-nitrophenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-nitrophenoxy]oxane-2-carboxylate (PubChem CID 167628409) has the molecular formula C22H29NO10 and a molecular weight of 467.47 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-nitrophenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-nitrophenoxy]oxane-2-carboxylate
PubChem CID167628409
Molecular FormulaC22H29NO10
Molecular Weight467.47 g/mol
Exact Mass467.18
IUPAC Namemethyl (2S,3S,4S,5R,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-nitrophenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2cc([N+](=O)[O-])ccc2C(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C22H29NO10/c1-11-12(2)18(30-13(3)24)21(32-17(11)20(26)29-7)31-16-10-14(23(27)28)8-9-15(16)19(25)33-22(4,5)6/h8-12,17-18,21H,1-7H3/t11-,12-,17-,18+,21+/m0/s1
InChIKeyJBNQAYUOYYEELQ-HXYVNAMPSA-N
XLogP3.03
TPSA140.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-nitrophenoxy]oxane-2-carboxylate with MolForge

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Related Compounds

4-nitro-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoic acid
CID 164586451
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-nitrophenoxy)oxane-2-carboxylate
CID 11102791
methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-nitrophenoxy]oxane-2-carboxylate
CID 11225461
methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 164815570
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 91007811
(2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxane-2-carboxylic acid
CID 90763826
[(3R,4S,6S)-5-acetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 161366837
methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 129180218
methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[2-(methylamino)phenoxy]oxane-2-carboxylate
CID 162063092
methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[[2-(hydroxymethyl)-3-pyridinyl]oxy]-3-methyloxane-2-carboxylate
CID 157312849
methyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)-4-nitrophenoxy]oxane-2-carboxylate
CID 68981255
methyl (3R,4S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 58510006

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-nitrophenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-nitrophenoxy]oxane-2-carboxylate (CID 167628409) is methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-nitrophenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-nitrophenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-nitrophenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2cc([N+](=O)[O-])ccc2C(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-nitrophenoxy]oxane-2-carboxylate?
The InChIKey is JBNQAYUOYYEELQ-HXYVNAMPSA-N. The full InChI is InChI=1S/C22H29NO10/c1-11-12(2)18(30-13(3)24)21(32-17(11)20(26)29-7)31-16-10-14(23(27)28)8-9-15(16)19(25)33-22(4,5)6/h8-12,17-18,21H,1-7H3/t11-,12-,17-,18+,21+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-nitrophenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-nitrophenoxy]oxane-2-carboxylate has a molecular weight of 467.47 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-nitrophenoxy]oxane-2-carboxylate is sourced from PubChem (CID 167628409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).