dimethyl (3aS,5E,8E,9aR)-5-(methoxymethyl)-8-propan-2-yl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate

C20H30O5 — CID 135056146

IUPACdimethyl (3aS,5E,8E,9aR)-5-(methoxymethyl)-8-propan-2-yl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate
SMILESCOC/C1=C/C/C(C(C)C)=C\[C@@H]2CC(C(=O)OC)(C(=O)OC)C[C@@H]2C1
InChIInChI=1S/C20H30O5/c1-13(2)15-7-6-14(12-23-3)8-16-10-20(18(21)24-4,19(22)25-5)11-17(16)9-15/h6,9,13,16-17H,7-8,10-12H2,1-5H3/b14-6+,15-9+/t16-,17+/m0/s1
InChIKeyWTZUPIFVYCKQOA-GSJVPNEGSA-N
MW350.46 g/mol
LogP3.29
Rot. Bonds5

About dimethyl (3aS,5E,8E,9aR)-5-(methoxymethyl)-8-propan-2-yl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate

dimethyl (3aS,5E,8E,9aR)-5-(methoxymethyl)-8-propan-2-yl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate (PubChem CID 135056146) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is dimethyl (3aS,5E,8E,9aR)-5-(methoxymethyl)-8-propan-2-yl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,5E,8E,9aR)-5-(methoxymethyl)-8-propan-2-yl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate
PubChem CID135056146
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Namedimethyl (3aS,5E,8E,9aR)-5-(methoxymethyl)-8-propan-2-yl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate
SMILESCOC/C1=C/C/C(C(C)C)=C\[C@@H]2CC(C(=O)OC)(C(=O)OC)C[C@@H]2C1
InChIInChI=1S/C20H30O5/c1-13(2)15-7-6-14(12-23-3)8-16-10-20(18(21)24-4,19(22)25-5)11-17(16)9-15/h6,9,13,16-17H,7-8,10-12H2,1-5H3/b14-6+,15-9+/t16-,17+/m0/s1
InChIKeyWTZUPIFVYCKQOA-GSJVPNEGSA-N
XLogP3.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (3aS,5E,8E,9aR)-5-(methoxymethyl)-8-propan-2-yl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate with MolForge

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Related Compounds

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CID 14120755
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504
Diethyl 3-(3-ethoxycarbonylbut-3-enyl)cyclopentane-1,1-dicarboxylate
CID 135062912
methyl (1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-10-carboxylate
CID 21597138
dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
CID 10969263
trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
CID 11011395
dimethyl (3aS,8aR)-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate
CID 11043232
dimethyl (3R,3aR)-3-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11379748
dimethyl (3aR,8aS)-7-methyl-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate
CID 11550727
diethyl (2R)-2-ethenyl-3-propan-2-ylidenecyclopentane-1,1-dicarboxylate
CID 11630536

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,5E,8E,9aR)-5-(methoxymethyl)-8-propan-2-yl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aS,5E,8E,9aR)-5-(methoxymethyl)-8-propan-2-yl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate (CID 135056146) is dimethyl (3aS,5E,8E,9aR)-5-(methoxymethyl)-8-propan-2-yl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,5E,8E,9aR)-5-(methoxymethyl)-8-propan-2-yl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aS,5E,8E,9aR)-5-(methoxymethyl)-8-propan-2-yl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate is COC/C1=C/C/C(C(C)C)=C\[C@@H]2CC(C(=O)OC)(C(=O)OC)C[C@@H]2C1.
What is the InChIKey of dimethyl (3aS,5E,8E,9aR)-5-(methoxymethyl)-8-propan-2-yl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate?
The InChIKey is WTZUPIFVYCKQOA-GSJVPNEGSA-N. The full InChI is InChI=1S/C20H30O5/c1-13(2)15-7-6-14(12-23-3)8-16-10-20(18(21)24-4,19(22)25-5)11-17(16)9-15/h6,9,13,16-17H,7-8,10-12H2,1-5H3/b14-6+,15-9+/t16-,17+/m0/s1.
What are the key properties of dimethyl (3aS,5E,8E,9aR)-5-(methoxymethyl)-8-propan-2-yl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate?
dimethyl (3aS,5E,8E,9aR)-5-(methoxymethyl)-8-propan-2-yl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate has a molecular weight of 350.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,5E,8E,9aR)-5-(methoxymethyl)-8-propan-2-yl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate is sourced from PubChem (CID 135056146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).