4-O-ethyl 7-O,7-O'-dimethyl 1-(4-bromophenyl)-3,5a-dimethyl-6,8-dihydro-5H-cyclopenta[c]oxepine-4,7,7-tricarboxylate

C24H27BrO7 — CID 177453040

IUPAC4-O-ethyl 7-O,7-O'-dimethyl 1-(4-bromophenyl)-3,5a-dimethyl-6,8-dihydro-5H-cyclopenta[c]oxepine-4,7,7-tricarboxylate
SMILESCCOC(=O)C1=C(C)OC(c2ccc(Br)cc2)=C2CC(C(=O)OC)(C(=O)OC)CC2(C)C1
InChIInChI=1S/C24H27BrO7/c1-6-31-20(26)17-11-23(3)13-24(21(27)29-4,22(28)30-5)12-18(23)19(32-14(17)2)15-7-9-16(25)10-8-15/h7-10H,6,11-13H2,1-5H3
InChIKeyPOESFKUXJIMVST-UHFFFAOYSA-N
MW507.38 g/mol
LogP4.55
Rot. Bonds5

About 4-O-ethyl 7-O,7-O'-dimethyl 1-(4-bromophenyl)-3,5a-dimethyl-6,8-dihydro-5H-cyclopenta[c]oxepine-4,7,7-tricarboxylate

4-O-ethyl 7-O,7-O'-dimethyl 1-(4-bromophenyl)-3,5a-dimethyl-6,8-dihydro-5H-cyclopenta[c]oxepine-4,7,7-tricarboxylate (PubChem CID 177453040) has the molecular formula C24H27BrO7 and a molecular weight of 507.38 g/mol. Its IUPAC name is 4-O-ethyl 7-O,7-O'-dimethyl 1-(4-bromophenyl)-3,5a-dimethyl-6,8-dihydro-5H-cyclopenta[c]oxepine-4,7,7-tricarboxylate.

Molecular Properties

Compound Name4-O-ethyl 7-O,7-O'-dimethyl 1-(4-bromophenyl)-3,5a-dimethyl-6,8-dihydro-5H-cyclopenta[c]oxepine-4,7,7-tricarboxylate
PubChem CID177453040
Molecular FormulaC24H27BrO7
Molecular Weight507.38 g/mol
Exact Mass506.09
IUPAC Name4-O-ethyl 7-O,7-O'-dimethyl 1-(4-bromophenyl)-3,5a-dimethyl-6,8-dihydro-5H-cyclopenta[c]oxepine-4,7,7-tricarboxylate
SMILESCCOC(=O)C1=C(C)OC(c2ccc(Br)cc2)=C2CC(C(=O)OC)(C(=O)OC)CC2(C)C1
InChIInChI=1S/C24H27BrO7/c1-6-31-20(26)17-11-23(3)13-24(21(27)29-4,22(28)30-5)12-18(23)19(32-14(17)2)15-7-9-16(25)10-8-15/h7-10H,6,11-13H2,1-5H3
InChIKeyPOESFKUXJIMVST-UHFFFAOYSA-N
XLogP4.55
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.38
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-O-ethyl 7-O,7-O'-dimethyl 1-(4-bromophenyl)-3,5a-dimethyl-6,8-dihydro-5H-cyclopenta[c]oxepine-4,7,7-tricarboxylate with MolForge

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Related Compounds

3,3,5-trimethyl-6-oxo-2-phenyl-3,6-dihydro-2H-pyran-4-yl 4-bromobenzoate
CID 2905458
2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-3,6-dihydro-2H-pyran-4-yl benzoate
CID 2894448
ethyl 3-(4-bromophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
CID 54580663
methyl (3aR,6aS)-2,5-bis(4-bromophenyl)-4,6a-dihydrocyclopenta[b]furan-3a-carboxylate
CID 102357808
Ethyl 2-[acetyloxy-(4-bromophenyl)methyl]prop-2-enoate
CID 44178557
Dimethyl 1-(4-bromophenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 134878077
[(R)-[(3S)-4-methylidene-5-oxooxolan-3-yl]-[(1R)-1-methyl-2-oxocyclopentyl]methyl] 4-bromobenzoate
CID 139148430
2-(4,4-Diethyl-5-oxooxolan-2-yl)ethyl 4-bromobenzoate
CID 76315752
2-(4-Bromophenyl)-3,3,5-trimethyl-6-oxo-3,6-dihydro-2H-pyran-4-yl acetate
CID 539398
Diethylmalonic acid, 4-bromobenzyl propyl ester
CID 91723103
Diethylmalonic acid, 4-bromobenzyl isobutyl ester
CID 91726044
Diethylmalonic acid, 4-bromobenzyl butyl ester
CID 91726097

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 7-O,7-O'-dimethyl 1-(4-bromophenyl)-3,5a-dimethyl-6,8-dihydro-5H-cyclopenta[c]oxepine-4,7,7-tricarboxylate?
The IUPAC name of 4-O-ethyl 7-O,7-O'-dimethyl 1-(4-bromophenyl)-3,5a-dimethyl-6,8-dihydro-5H-cyclopenta[c]oxepine-4,7,7-tricarboxylate (CID 177453040) is 4-O-ethyl 7-O,7-O'-dimethyl 1-(4-bromophenyl)-3,5a-dimethyl-6,8-dihydro-5H-cyclopenta[c]oxepine-4,7,7-tricarboxylate.
What is the SMILES notation for 4-O-ethyl 7-O,7-O'-dimethyl 1-(4-bromophenyl)-3,5a-dimethyl-6,8-dihydro-5H-cyclopenta[c]oxepine-4,7,7-tricarboxylate?
The canonical SMILES for 4-O-ethyl 7-O,7-O'-dimethyl 1-(4-bromophenyl)-3,5a-dimethyl-6,8-dihydro-5H-cyclopenta[c]oxepine-4,7,7-tricarboxylate is CCOC(=O)C1=C(C)OC(c2ccc(Br)cc2)=C2CC(C(=O)OC)(C(=O)OC)CC2(C)C1.
What is the InChIKey of 4-O-ethyl 7-O,7-O'-dimethyl 1-(4-bromophenyl)-3,5a-dimethyl-6,8-dihydro-5H-cyclopenta[c]oxepine-4,7,7-tricarboxylate?
The InChIKey is POESFKUXJIMVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrO7/c1-6-31-20(26)17-11-23(3)13-24(21(27)29-4,22(28)30-5)12-18(23)19(32-14(17)2)15-7-9-16(25)10-8-15/h7-10H,6,11-13H2,1-5H3.
What are the key properties of 4-O-ethyl 7-O,7-O'-dimethyl 1-(4-bromophenyl)-3,5a-dimethyl-6,8-dihydro-5H-cyclopenta[c]oxepine-4,7,7-tricarboxylate?
4-O-ethyl 7-O,7-O'-dimethyl 1-(4-bromophenyl)-3,5a-dimethyl-6,8-dihydro-5H-cyclopenta[c]oxepine-4,7,7-tricarboxylate has a molecular weight of 507.38 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 7-O,7-O'-dimethyl 1-(4-bromophenyl)-3,5a-dimethyl-6,8-dihydro-5H-cyclopenta[c]oxepine-4,7,7-tricarboxylate is sourced from PubChem (CID 177453040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).