dimethyl 1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate

C15H18O5 — CID 10540537

IUPACdimethyl 1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=CC3COCC3C=C2C1
InChIInChI=1S/C15H18O5/c1-18-13(16)15(14(17)19-2)5-9-3-11-7-20-8-12(11)4-10(9)6-15/h3-4,11-12H,5-8H2,1-2H3
InChIKeyKHQYVUJHRCRAIB-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.24
Rot. Bonds2

About dimethyl 1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate

dimethyl 1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate (PubChem CID 10540537) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is dimethyl 1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate
PubChem CID10540537
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namedimethyl 1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=CC3COCC3C=C2C1
InChIInChI=1S/C15H18O5/c1-18-13(16)15(14(17)19-2)5-9-3-11-7-20-8-12(11)4-10(9)6-15/h3-4,11-12H,5-8H2,1-2H3
InChIKeyKHQYVUJHRCRAIB-UHFFFAOYSA-N
XLogP1.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 3-prop-1-en-2-ylcyclopent-3-ene-1,1-dicarboxylate
CID 11184313
diethyl (3E)-3-ethylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 10890391
diethyl (3E)-3-hexylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11023252
Dimethyl 3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate
CID 11298806
Diethyl 3-(2-methylprop-1-enyl)cyclopent-3-ene-1,1-dicarboxylate
CID 11817979
Diethyl 4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
CID 14140229
Diethyl 4-(2-methylprop-1-enyl)cyclohex-3-ene-1,1-dicarboxylate
CID 101198581
diethyl 6-formyl-6-methyl-3,5-dihydro-1H-indene-2,2-dicarboxylate
CID 10757024
2-Cyclopentene-1,1-dicarboxylic acid, 3,4-dimethyl-, diethyl ester
CID 10857592
diethyl (4Z)-3-methylidene-4-propylidenecyclopentane-1,1-dicarboxylate
CID 11219328
Dimethyl 4,8-dimethyl-1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate
CID 11659514
dimethyl (3E)-3-(cyclohexylmethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate
CID 13444357

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate?
The IUPAC name of dimethyl 1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate (CID 10540537) is dimethyl 1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate?
The canonical SMILES for dimethyl 1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=CC3COCC3C=C2C1.
What is the InChIKey of dimethyl 1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate?
The InChIKey is KHQYVUJHRCRAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-18-13(16)15(14(17)19-2)5-9-3-11-7-20-8-12(11)4-10(9)6-15/h3-4,11-12H,5-8H2,1-2H3.
What are the key properties of dimethyl 1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate?
dimethyl 1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate has a molecular weight of 278.30 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate is sourced from PubChem (CID 10540537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).