dimethyl (3aS,4Z,6S,8Z,9aR)-6-methyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate

C16H22O4 — CID 135032215

IUPACdimethyl (3aS,4Z,6S,8Z,9aR)-6-methyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2/C=C\[C@@H](C)C/C=C\[C@H]2C1
InChIInChI=1S/C16H22O4/c1-11-5-4-6-12-9-16(14(17)19-2,15(18)20-3)10-13(12)8-7-11/h4,6-8,11-13H,5,9-10H2,1-3H3/b6-4-,8-7-/t11-,12-,13+/m0/s1
InChIKeyBXQYTWQPILTAHZ-FCQAIEBVSA-N
MW278.35 g/mol
LogP2.50
Rot. Bonds2

About dimethyl (3aS,4Z,6S,8Z,9aR)-6-methyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate

dimethyl (3aS,4Z,6S,8Z,9aR)-6-methyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate (PubChem CID 135032215) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is dimethyl (3aS,4Z,6S,8Z,9aR)-6-methyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,4Z,6S,8Z,9aR)-6-methyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate
PubChem CID135032215
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namedimethyl (3aS,4Z,6S,8Z,9aR)-6-methyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2/C=C\[C@@H](C)C/C=C\[C@H]2C1
InChIInChI=1S/C16H22O4/c1-11-5-4-6-12-9-16(14(17)19-2,15(18)20-3)10-13(12)8-7-11/h4,6-8,11-13H,5,9-10H2,1-3H3/b6-4-,8-7-/t11-,12-,13+/m0/s1
InChIKeyBXQYTWQPILTAHZ-FCQAIEBVSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl (3aS,4Z,6S,8Z,9aR)-6-methyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate with MolForge

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Related Compounds

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CID 14120765
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
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dimethyl (4Z)-3-ethenyl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
CID 176421935
Diethyl 3-methylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 272789
2-Ethyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548505
Dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
dimethyl 2-[(1S,5S)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohex-2-en-1-yl]propanedioate
CID 10859918
Diethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate
CID 10881001
diethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate
CID 10923888
dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,4Z,6S,8Z,9aR)-6-methyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aS,4Z,6S,8Z,9aR)-6-methyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate (CID 135032215) is dimethyl (3aS,4Z,6S,8Z,9aR)-6-methyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,4Z,6S,8Z,9aR)-6-methyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aS,4Z,6S,8Z,9aR)-6-methyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H]2/C=C\[C@@H](C)C/C=C\[C@H]2C1.
What is the InChIKey of dimethyl (3aS,4Z,6S,8Z,9aR)-6-methyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate?
The InChIKey is BXQYTWQPILTAHZ-FCQAIEBVSA-N. The full InChI is InChI=1S/C16H22O4/c1-11-5-4-6-12-9-16(14(17)19-2,15(18)20-3)10-13(12)8-7-11/h4,6-8,11-13H,5,9-10H2,1-3H3/b6-4-,8-7-/t11-,12-,13+/m0/s1.
What are the key properties of dimethyl (3aS,4Z,6S,8Z,9aR)-6-methyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate?
dimethyl (3aS,4Z,6S,8Z,9aR)-6-methyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,4Z,6S,8Z,9aR)-6-methyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate is sourced from PubChem (CID 135032215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).