trimethyl 6-methyl-3,9-dihydro-1H-cyclopenta[b]naphthalene-2,2,9a-tricarboxylate

C20H22O6 — CID 102273378

IUPACtrimethyl 6-methyl-3,9-dihydro-1H-cyclopenta[b]naphthalene-2,2,9a-tricarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=Cc3cc(C)ccc3CC2(C(=O)OC)C1
InChIInChI=1S/C20H22O6/c1-12-5-6-13-9-19(16(21)24-2)11-20(17(22)25-3,18(23)26-4)10-15(19)8-14(13)7-12/h5-8H,9-11H2,1-4H3
InChIKeyKIENYRKNEFPDJH-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.22
Rot. Bonds3

About trimethyl 6-methyl-3,9-dihydro-1H-cyclopenta[b]naphthalene-2,2,9a-tricarboxylate

trimethyl 6-methyl-3,9-dihydro-1H-cyclopenta[b]naphthalene-2,2,9a-tricarboxylate (PubChem CID 102273378) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is trimethyl 6-methyl-3,9-dihydro-1H-cyclopenta[b]naphthalene-2,2,9a-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 6-methyl-3,9-dihydro-1H-cyclopenta[b]naphthalene-2,2,9a-tricarboxylate
PubChem CID102273378
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Nametrimethyl 6-methyl-3,9-dihydro-1H-cyclopenta[b]naphthalene-2,2,9a-tricarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=Cc3cc(C)ccc3CC2(C(=O)OC)C1
InChIInChI=1S/C20H22O6/c1-12-5-6-13-9-19(16(21)24-2)11-20(17(22)25-3,18(23)26-4)10-15(19)8-14(13)7-12/h5-8H,9-11H2,1-4H3
InChIKeyKIENYRKNEFPDJH-UHFFFAOYSA-N
XLogP2.22
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl 6-methyl-3,9-dihydro-1H-cyclopenta[b]naphthalene-2,2,9a-tricarboxylate?
The IUPAC name of trimethyl 6-methyl-3,9-dihydro-1H-cyclopenta[b]naphthalene-2,2,9a-tricarboxylate (CID 102273378) is trimethyl 6-methyl-3,9-dihydro-1H-cyclopenta[b]naphthalene-2,2,9a-tricarboxylate.
What is the SMILES notation for trimethyl 6-methyl-3,9-dihydro-1H-cyclopenta[b]naphthalene-2,2,9a-tricarboxylate?
The canonical SMILES for trimethyl 6-methyl-3,9-dihydro-1H-cyclopenta[b]naphthalene-2,2,9a-tricarboxylate is COC(=O)C1(C(=O)OC)CC2=Cc3cc(C)ccc3CC2(C(=O)OC)C1.
What is the InChIKey of trimethyl 6-methyl-3,9-dihydro-1H-cyclopenta[b]naphthalene-2,2,9a-tricarboxylate?
The InChIKey is KIENYRKNEFPDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-12-5-6-13-9-19(16(21)24-2)11-20(17(22)25-3,18(23)26-4)10-15(19)8-14(13)7-12/h5-8H,9-11H2,1-4H3.
What are the key properties of trimethyl 6-methyl-3,9-dihydro-1H-cyclopenta[b]naphthalene-2,2,9a-tricarboxylate?
trimethyl 6-methyl-3,9-dihydro-1H-cyclopenta[b]naphthalene-2,2,9a-tricarboxylate has a molecular weight of 358.39 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 6-methyl-3,9-dihydro-1H-cyclopenta[b]naphthalene-2,2,9a-tricarboxylate is sourced from PubChem (CID 102273378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).