1-[5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate

C31H29NO7 — CID 75069283

IUPAC1-[5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate
SMILESC=CC1(C)CCC=C(CC(C)OC(=O)c2cc3c(c4c2c([N+](=O)[O-])cc2ccccc24)OCO3)C1C(=C)C=O
InChIInChI=1S/C31H29NO7/c1-5-31(4)12-8-10-21(28(31)18(2)16-33)13-19(3)39-30(34)23-15-25-29(38-17-37-25)27-22-11-7-6-9-20(22)14-24(26(23)27)32(35)36/h5-7,9-11,14-16,19,28H,1-2,8,12-13,17H2,3-4H3
InChIKeyIIBMSRRBRIHDMP-UHFFFAOYSA-N
MW527.57 g/mol
LogP6.85
Rot. Bonds8

About 1-[5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate

1-[5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate (PubChem CID 75069283) has the molecular formula C31H29NO7 and a molecular weight of 527.57 g/mol. Its IUPAC name is 1-[5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate.

Molecular Properties

Compound Name1-[5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate
PubChem CID75069283
Molecular FormulaC31H29NO7
Molecular Weight527.57 g/mol
Exact Mass527.19
IUPAC Name1-[5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate
SMILESC=CC1(C)CCC=C(CC(C)OC(=O)c2cc3c(c4c2c([N+](=O)[O-])cc2ccccc24)OCO3)C1C(=C)C=O
InChIInChI=1S/C31H29NO7/c1-5-31(4)12-8-10-21(28(31)18(2)16-33)13-19(3)39-30(34)23-15-25-29(38-17-37-25)27-22-11-7-6-9-20(22)14-24(26(23)27)32(35)36/h5-7,9-11,14-16,19,28H,1-2,8,12-13,17H2,3-4H3
InChIKeyIIBMSRRBRIHDMP-UHFFFAOYSA-N
XLogP6.85
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate?
The IUPAC name of 1-[5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate (CID 75069283) is 1-[5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate.
What is the SMILES notation for 1-[5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate?
The canonical SMILES for 1-[5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate is C=CC1(C)CCC=C(CC(C)OC(=O)c2cc3c(c4c2c([N+](=O)[O-])cc2ccccc24)OCO3)C1C(=C)C=O.
What is the InChIKey of 1-[5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate?
The InChIKey is IIBMSRRBRIHDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO7/c1-5-31(4)12-8-10-21(28(31)18(2)16-33)13-19(3)39-30(34)23-15-25-29(38-17-37-25)27-22-11-7-6-9-20(22)14-24(26(23)27)32(35)36/h5-7,9-11,14-16,19,28H,1-2,8,12-13,17H2,3-4H3.
What are the key properties of 1-[5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate?
1-[5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate has a molecular weight of 527.57 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate is sourced from PubChem (CID 75069283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).