[(2R,3R,4R,6R)-6-[(4-methoxyphenyl)methoxy]-2-methyl-3-[[(2S,3S,6S)-2-methyl-3-(4-nitrobenzoyl)oxy-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-4-yl] 4-nitrobenzoate

C34H34N2O13 — CID 25112322

IUPAC[(2R,3R,4R,6R)-6-[(4-methoxyphenyl)methoxy]-2-methyl-3-[[(2S,3S,6S)-2-methyl-3-(4-nitrobenzoyl)oxy-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-4-yl] 4-nitrobenzoate
SMILESCOc1ccc(CO[C@H]2C[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](O[C@H]3C=C[C@H](OC(=O)c4ccc([N+](=O)[O-])cc4)[C@H](C)O3)[C@@H](C)O2)cc1
InChIInChI=1S/C34H34N2O13/c1-20-28(47-33(37)23-6-10-25(11-7-23)35(39)40)16-17-30(45-20)49-32-21(2)46-31(44-19-22-4-14-27(43-3)15-5-22)18-29(32)48-34(38)24-8-12-26(13-9-24)36(41)42/h4-17,20-21,28-32H,18-19H2,1-3H3/t20-,21+,28-,29+,30-,31+,32+/m0/s1
InChIKeyWWUVBGUCSSOLKQ-CQJQJCSDSA-N
MW678.65 g/mol
LogP5.30
Rot. Bonds12

About [(2R,3R,4R,6R)-6-[(4-methoxyphenyl)methoxy]-2-methyl-3-[[(2S,3S,6S)-2-methyl-3-(4-nitrobenzoyl)oxy-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-4-yl] 4-nitrobenzoate

[(2R,3R,4R,6R)-6-[(4-methoxyphenyl)methoxy]-2-methyl-3-[[(2S,3S,6S)-2-methyl-3-(4-nitrobenzoyl)oxy-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-4-yl] 4-nitrobenzoate (PubChem CID 25112322) has the molecular formula C34H34N2O13 and a molecular weight of 678.65 g/mol. Its IUPAC name is [(2R,3R,4R,6R)-6-[(4-methoxyphenyl)methoxy]-2-methyl-3-[[(2S,3S,6S)-2-methyl-3-(4-nitrobenzoyl)oxy-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-4-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R,3R,4R,6R)-6-[(4-methoxyphenyl)methoxy]-2-methyl-3-[[(2S,3S,6S)-2-methyl-3-(4-nitrobenzoyl)oxy-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-4-yl] 4-nitrobenzoate
PubChem CID25112322
Molecular FormulaC34H34N2O13
Molecular Weight678.65 g/mol
Exact Mass678.21
IUPAC Name[(2R,3R,4R,6R)-6-[(4-methoxyphenyl)methoxy]-2-methyl-3-[[(2S,3S,6S)-2-methyl-3-(4-nitrobenzoyl)oxy-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-4-yl] 4-nitrobenzoate
SMILESCOc1ccc(CO[C@H]2C[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](O[C@H]3C=C[C@H](OC(=O)c4ccc([N+](=O)[O-])cc4)[C@H](C)O3)[C@@H](C)O2)cc1
InChIInChI=1S/C34H34N2O13/c1-20-28(47-33(37)23-6-10-25(11-7-23)35(39)40)16-17-30(45-20)49-32-21(2)46-31(44-19-22-4-14-27(43-3)15-5-22)18-29(32)48-34(38)24-8-12-26(13-9-24)36(41)42/h4-17,20-21,28-32H,18-19H2,1-3H3/t20-,21+,28-,29+,30-,31+,32+/m0/s1
InChIKeyWWUVBGUCSSOLKQ-CQJQJCSDSA-N
XLogP5.30
TPSA185.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.65
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,6R)-6-[(4-methoxyphenyl)methoxy]-2-methyl-3-[[(2S,3S,6S)-2-methyl-3-(4-nitrobenzoyl)oxy-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-4-yl] 4-nitrobenzoate with MolForge

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Related Compounds

[(2S,3S,6R)-6-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 4-nitrobenzoate
CID 24741484
[(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
CID 40805842
[(2S,5R)-2-fluoro-5-methoxy-3-[(4-methoxyphenyl)methoxy]-6-methyloxan-4-yl] 4-methoxybenzoate
CID 134835239
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
[(2R,3S,6S)-3-acetyloxy-6-[(4-nitrophenyl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 132602573
4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate
CID 15358066
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
[(1S)-1-[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]-2-phenylmethoxyethyl] 4-nitrobenzoate
CID 11274445
[(2S,3R,4S)-6-hydroxy-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-(4-nitrobenzoyl)oxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxyoxan-4-yl] 4-nitrobenzoate
CID 10699652
5-[(4-methoxyphenyl)methoxy]-3-[(4-nitrophenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium
CID 10713390
[(2S,3S,6R)-6-methoxy-2-[2-[(2R,3R,6S)-6-methoxy-3-(4-methoxybenzoyl)oxy-3,6-dihydro-2H-pyran-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate
CID 12965309
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-nitrobenzamide
CID 9298236

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6R)-6-[(4-methoxyphenyl)methoxy]-2-methyl-3-[[(2S,3S,6S)-2-methyl-3-(4-nitrobenzoyl)oxy-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-4-yl] 4-nitrobenzoate?
The IUPAC name of [(2R,3R,4R,6R)-6-[(4-methoxyphenyl)methoxy]-2-methyl-3-[[(2S,3S,6S)-2-methyl-3-(4-nitrobenzoyl)oxy-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-4-yl] 4-nitrobenzoate (CID 25112322) is [(2R,3R,4R,6R)-6-[(4-methoxyphenyl)methoxy]-2-methyl-3-[[(2S,3S,6S)-2-methyl-3-(4-nitrobenzoyl)oxy-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-4-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2R,3R,4R,6R)-6-[(4-methoxyphenyl)methoxy]-2-methyl-3-[[(2S,3S,6S)-2-methyl-3-(4-nitrobenzoyl)oxy-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-4-yl] 4-nitrobenzoate?
The canonical SMILES for [(2R,3R,4R,6R)-6-[(4-methoxyphenyl)methoxy]-2-methyl-3-[[(2S,3S,6S)-2-methyl-3-(4-nitrobenzoyl)oxy-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-4-yl] 4-nitrobenzoate is COc1ccc(CO[C@H]2C[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](O[C@H]3C=C[C@H](OC(=O)c4ccc([N+](=O)[O-])cc4)[C@H](C)O3)[C@@H](C)O2)cc1.
What is the InChIKey of [(2R,3R,4R,6R)-6-[(4-methoxyphenyl)methoxy]-2-methyl-3-[[(2S,3S,6S)-2-methyl-3-(4-nitrobenzoyl)oxy-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-4-yl] 4-nitrobenzoate?
The InChIKey is WWUVBGUCSSOLKQ-CQJQJCSDSA-N. The full InChI is InChI=1S/C34H34N2O13/c1-20-28(47-33(37)23-6-10-25(11-7-23)35(39)40)16-17-30(45-20)49-32-21(2)46-31(44-19-22-4-14-27(43-3)15-5-22)18-29(32)48-34(38)24-8-12-26(13-9-24)36(41)42/h4-17,20-21,28-32H,18-19H2,1-3H3/t20-,21+,28-,29+,30-,31+,32+/m0/s1.
What are the key properties of [(2R,3R,4R,6R)-6-[(4-methoxyphenyl)methoxy]-2-methyl-3-[[(2S,3S,6S)-2-methyl-3-(4-nitrobenzoyl)oxy-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-4-yl] 4-nitrobenzoate?
[(2R,3R,4R,6R)-6-[(4-methoxyphenyl)methoxy]-2-methyl-3-[[(2S,3S,6S)-2-methyl-3-(4-nitrobenzoyl)oxy-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-4-yl] 4-nitrobenzoate has a molecular weight of 678.65 g/mol, XLogP of 5.30, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,6R)-6-[(4-methoxyphenyl)methoxy]-2-methyl-3-[[(2S,3S,6S)-2-methyl-3-(4-nitrobenzoyl)oxy-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-4-yl] 4-nitrobenzoate is sourced from PubChem (CID 25112322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).