[(2S,3S,6R)-6-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 4-nitrobenzoate

C22H23NO7 — CID 24741484

IUPAC[(2S,3S,6R)-6-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 4-nitrobenzoate
SMILESCOc1ccc(CO[C@H]2C=C(C)[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)O2)cc1
InChIInChI=1S/C22H23NO7/c1-14-12-20(28-13-16-4-10-19(27-3)11-5-16)29-15(2)21(14)30-22(24)17-6-8-18(9-7-17)23(25)26/h4-12,15,20-21H,13H2,1-3H3/t15-,20+,21-/m0/s1
InChIKeyCLCDZKCUFXIFHX-RVHYNSKXSA-N
MW413.43 g/mol
LogP4.04
Rot. Bonds7

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

[(2S,3S,6R)-6-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 4-nitrobenzoate (PubChem CID 24741484) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is [(2S,3S,6R)-6-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2S,3S,6R)-6-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 4-nitrobenzoate
PubChem CID24741484
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name[(2S,3S,6R)-6-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 4-nitrobenzoate
SMILESCOc1ccc(CO[C@H]2C=C(C)[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)O2)cc1
InChIInChI=1S/C22H23NO7/c1-14-12-20(28-13-16-4-10-19(27-3)11-5-16)29-15(2)21(14)30-22(24)17-6-8-18(9-7-17)23(25)26/h4-12,15,20-21H,13H2,1-3H3/t15-,20+,21-/m0/s1
InChIKeyCLCDZKCUFXIFHX-RVHYNSKXSA-N
XLogP4.04
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

[(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
4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate
CID 15358066
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
[(2S,5R)-2-fluoro-5-methoxy-3-[(4-methoxyphenyl)methoxy]-6-methyloxan-4-yl] 4-methoxybenzoate
CID 134835239
[4-[(E)-3-[(4-nitrophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 132584465
[(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
4-[(4-nitrophenyl)methoxy]benzamide
CID 7893395
[(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
CID 40805842
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-nitrobenzamide
CID 9298236
(4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate
CID 126184969
[(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl] 4-nitrobenzoate
CID 11181582

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6R)-6-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 4-nitrobenzoate?
The IUPAC name of [(2S,3S,6R)-6-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 4-nitrobenzoate (CID 24741484) is [(2S,3S,6R)-6-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2S,3S,6R)-6-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 4-nitrobenzoate?
The canonical SMILES for [(2S,3S,6R)-6-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 4-nitrobenzoate is COc1ccc(CO[C@H]2C=C(C)[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)O2)cc1.
What is the InChIKey of [(2S,3S,6R)-6-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 4-nitrobenzoate?
The InChIKey is CLCDZKCUFXIFHX-RVHYNSKXSA-N. The full InChI is InChI=1S/C22H23NO7/c1-14-12-20(28-13-16-4-10-19(27-3)11-5-16)29-15(2)21(14)30-22(24)17-6-8-18(9-7-17)23(25)26/h4-12,15,20-21H,13H2,1-3H3/t15-,20+,21-/m0/s1.
What are the key properties of [(2S,3S,6R)-6-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 4-nitrobenzoate?
[(2S,3S,6R)-6-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 4-nitrobenzoate has a molecular weight of 413.43 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6R)-6-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 24741484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).