pentamethyl 4,5,7,8,9,10-hexahydro-1H-benzo[8]annulene-2,3,6,6,9-pentacarboxylate

C22H28O10 — CID 10863334

IUPACpentamethyl 4,5,7,8,9,10-hexahydro-1H-benzo[8]annulene-2,3,6,6,9-pentacarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC2=C(C1)CC(C(=O)OC)CCC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C22H28O10/c1-28-17(23)12-6-7-22(20(26)31-4,21(27)32-5)11-14-10-16(19(25)30-3)15(18(24)29-2)9-13(14)8-12/h12H,6-11H2,1-5H3
InChIKeyJRPMLKUTUOTFMU-UHFFFAOYSA-N
MW452.46 g/mol
LogP1.41
Rot. Bonds5

About pentamethyl 4,5,7,8,9,10-hexahydro-1H-benzo[8]annulene-2,3,6,6,9-pentacarboxylate

pentamethyl 4,5,7,8,9,10-hexahydro-1H-benzo[8]annulene-2,3,6,6,9-pentacarboxylate (PubChem CID 10863334) has the molecular formula C22H28O10 and a molecular weight of 452.46 g/mol. Its IUPAC name is pentamethyl 4,5,7,8,9,10-hexahydro-1H-benzo[8]annulene-2,3,6,6,9-pentacarboxylate.

Molecular Properties

Compound Namepentamethyl 4,5,7,8,9,10-hexahydro-1H-benzo[8]annulene-2,3,6,6,9-pentacarboxylate
PubChem CID10863334
Molecular FormulaC22H28O10
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Namepentamethyl 4,5,7,8,9,10-hexahydro-1H-benzo[8]annulene-2,3,6,6,9-pentacarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC2=C(C1)CC(C(=O)OC)CCC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C22H28O10/c1-28-17(23)12-6-7-22(20(26)31-4,21(27)32-5)11-14-10-16(19(25)30-3)15(18(24)29-2)9-13(14)8-12/h12H,6-11H2,1-5H3
InChIKeyJRPMLKUTUOTFMU-UHFFFAOYSA-N
XLogP1.41
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze pentamethyl 4,5,7,8,9,10-hexahydro-1H-benzo[8]annulene-2,3,6,6,9-pentacarboxylate with MolForge

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Related Compounds

Methyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134137265
Methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)butyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134147741
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 585112
Methyl 5-[3-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)propyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134152056
Methyl 2,4,4-trimethyl-6-oxo-1-cyclohexene-1-carboxylate
CID 12576900
Methyl 2,5,6,6-tetramethylcyclohexene-1-carboxylate
CID 54314107
Pentamethyl 5-methyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate
CID 73407836
dimethyl (5E)-4-butyl-5-(2-ethoxy-2-oxoethylidene)cyclohex-3-ene-1,1-dicarboxylate
CID 134982475
diethyl 6-oxo-4-pentyl-2H-pyran-3,3-dicarboxylate
CID 135002729
diethyl (3aR)-6-(methoxymethyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 135068520
Methyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate
CID 5324004
Tetramethyl 4-tributylsilyl-1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate
CID 11038929

Frequently Asked Questions

What is the IUPAC name of pentamethyl 4,5,7,8,9,10-hexahydro-1H-benzo[8]annulene-2,3,6,6,9-pentacarboxylate?
The IUPAC name of pentamethyl 4,5,7,8,9,10-hexahydro-1H-benzo[8]annulene-2,3,6,6,9-pentacarboxylate (CID 10863334) is pentamethyl 4,5,7,8,9,10-hexahydro-1H-benzo[8]annulene-2,3,6,6,9-pentacarboxylate.
What is the SMILES notation for pentamethyl 4,5,7,8,9,10-hexahydro-1H-benzo[8]annulene-2,3,6,6,9-pentacarboxylate?
The canonical SMILES for pentamethyl 4,5,7,8,9,10-hexahydro-1H-benzo[8]annulene-2,3,6,6,9-pentacarboxylate is COC(=O)C1=C(C(=O)OC)CC2=C(C1)CC(C(=O)OC)CCC(C(=O)OC)(C(=O)OC)C2.
What is the InChIKey of pentamethyl 4,5,7,8,9,10-hexahydro-1H-benzo[8]annulene-2,3,6,6,9-pentacarboxylate?
The InChIKey is JRPMLKUTUOTFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O10/c1-28-17(23)12-6-7-22(20(26)31-4,21(27)32-5)11-14-10-16(19(25)30-3)15(18(24)29-2)9-13(14)8-12/h12H,6-11H2,1-5H3.
What are the key properties of pentamethyl 4,5,7,8,9,10-hexahydro-1H-benzo[8]annulene-2,3,6,6,9-pentacarboxylate?
pentamethyl 4,5,7,8,9,10-hexahydro-1H-benzo[8]annulene-2,3,6,6,9-pentacarboxylate has a molecular weight of 452.46 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentamethyl 4,5,7,8,9,10-hexahydro-1H-benzo[8]annulene-2,3,6,6,9-pentacarboxylate is sourced from PubChem (CID 10863334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).