2-cyclohexa-1,5-dien-1-yl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C33H35NO6 — CID 171556807

IUPAC2-cyclohexa-1,5-dien-1-yl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESO=[N+]([O-])C1C(C2=CCCC=C2)OC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C33H35NO6/c35-34(36)30-31(28-19-11-4-12-20-28)40-29(24-37-21-25-13-5-1-6-14-25)32(38-22-26-15-7-2-8-16-26)33(30)39-23-27-17-9-3-10-18-27/h1-3,5-11,13-20,29-33H,4,12,21-24H2
InChIKeyAUXGEHIAGVWPIP-UHFFFAOYSA-N
MW541.64 g/mol
LogP6.06
Rot. Bonds12

About 2-cyclohexa-1,5-dien-1-yl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

2-cyclohexa-1,5-dien-1-yl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 171556807) has the molecular formula C33H35NO6 and a molecular weight of 541.64 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID171556807
Molecular FormulaC33H35NO6
Molecular Weight541.64 g/mol
Exact Mass541.25
IUPAC Name2-cyclohexa-1,5-dien-1-yl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESO=[N+]([O-])C1C(C2=CCCC=C2)OC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C33H35NO6/c35-34(36)30-31(28-19-11-4-12-20-28)40-29(24-37-21-25-13-5-1-6-14-25)32(38-22-26-15-7-2-8-16-26)33(30)39-23-27-17-9-3-10-18-27/h1-3,5-11,13-20,29-33H,4,12,21-24H2
InChIKeyAUXGEHIAGVWPIP-UHFFFAOYSA-N
XLogP6.06
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.64
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-cyclohexa-1,5-dien-1-yl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R,5S,6R)-2-cyclohexylsulfanyl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 146164299
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3R,4R,5S,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 90920188
(2S,5R)-2-fluoro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 149274731
1-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzotriazole
CID 10674757
(2R,3S,4R,5R,6R)-2-[(4-nitrophenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 71623393
methyl (2R)-2-hydroxy-3-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate
CID 101422422
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
N-benzyl-1-[(3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanimine oxide
CID 2753975
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
N-benzyl-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methanimine oxide
CID 23247050

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 171556807) is 2-cyclohexa-1,5-dien-1-yl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is O=[N+]([O-])C1C(C2=CCCC=C2)OC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is AUXGEHIAGVWPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO6/c35-34(36)30-31(28-19-11-4-12-20-28)40-29(24-37-21-25-13-5-1-6-14-25)32(38-22-26-15-7-2-8-16-26)33(30)39-23-27-17-9-3-10-18-27/h1-3,5-11,13-20,29-33H,4,12,21-24H2.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
2-cyclohexa-1,5-dien-1-yl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 541.64 g/mol, XLogP of 6.06, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 171556807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).