4-methyl-5-nitro-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran

C21H23NO5 — CID 171557116

IUPAC4-methyl-5-nitro-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
SMILESCC1C([N+](=O)[O-])=COC(COCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C21H23NO5/c1-16-19(22(23)24)14-26-20(15-25-12-17-8-4-2-5-9-17)21(16)27-13-18-10-6-3-7-11-18/h2-11,14,16,20-21H,12-13,15H2,1H3
InChIKeyJVQGTTZXZONLKB-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.94
Rot. Bonds8

About 4-methyl-5-nitro-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran

4-methyl-5-nitro-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran (PubChem CID 171557116) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-methyl-5-nitro-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name4-methyl-5-nitro-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
PubChem CID171557116
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name4-methyl-5-nitro-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
SMILESCC1C([N+](=O)[O-])=COC(COCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C21H23NO5/c1-16-19(22(23)24)14-26-20(15-25-12-17-8-4-2-5-9-17)21(16)27-13-18-10-6-3-7-11-18/h2-11,14,16,20-21H,12-13,15H2,1H3
InChIKeyJVQGTTZXZONLKB-UHFFFAOYSA-N
XLogP3.94
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2R,3R,4R)-5-nitro-3-phenylmethoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran
CID 11228346
5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
CID 85318993
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-carbaldehyde
CID 73085234
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3S,4R,5R,6R)-2-[(4-nitrophenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 71623393
[(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-yl]methanol
CID 102479645
[(2R,3R,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-yl]methanol
CID 102008999
(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-(prop-2-ynoxymethyl)-3,4-dihydro-2H-pyran
CID 24755919
(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
CID 2734741
2,4,5-trimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 71099139
5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 166975544
(2R,3R,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane
CID 122363520

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-nitro-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran?
The IUPAC name of 4-methyl-5-nitro-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran (CID 171557116) is 4-methyl-5-nitro-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran.
What is the SMILES notation for 4-methyl-5-nitro-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran?
The canonical SMILES for 4-methyl-5-nitro-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran is CC1C([N+](=O)[O-])=COC(COCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 4-methyl-5-nitro-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran?
The InChIKey is JVQGTTZXZONLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-16-19(22(23)24)14-26-20(15-25-12-17-8-4-2-5-9-17)21(16)27-13-18-10-6-3-7-11-18/h2-11,14,16,20-21H,12-13,15H2,1H3.
What are the key properties of 4-methyl-5-nitro-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran?
4-methyl-5-nitro-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran has a molecular weight of 369.42 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-nitro-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran is sourced from PubChem (CID 171557116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).