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

C18H26O5 — CID 135054222

IUPACdimethyl (3aS,5E,8Z,9aR)-5-(methoxymethyl)-8-methyl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate
SMILESCOC/C1=C/C/C(C)=C\[C@@H]2CC(C(=O)OC)(C(=O)OC)C[C@@H]2C1
InChIInChI=1S/C18H26O5/c1-12-5-6-13(11-21-2)8-15-10-18(16(19)22-3,17(20)23-4)9-14(15)7-12/h6-7,14-15H,5,8-11H2,1-4H3/b12-7-,13-6+/t14-,15+/m1/s1
InChIKeyCUEUTHPJJWVFTE-PNQSNGHNSA-N
MW322.40 g/mol
LogP2.66
Rot. Bonds4

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

dimethyl (3aS,5E,8Z,9aR)-5-(methoxymethyl)-8-methyl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate (PubChem CID 135054222) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is dimethyl (3aS,5E,8Z,9aR)-5-(methoxymethyl)-8-methyl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,5E,8Z,9aR)-5-(methoxymethyl)-8-methyl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate
PubChem CID135054222
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namedimethyl (3aS,5E,8Z,9aR)-5-(methoxymethyl)-8-methyl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate
SMILESCOC/C1=C/C/C(C)=C\[C@@H]2CC(C(=O)OC)(C(=O)OC)C[C@@H]2C1
InChIInChI=1S/C18H26O5/c1-12-5-6-13(11-21-2)8-15-10-18(16(19)22-3,17(20)23-4)9-14(15)7-12/h6-7,14-15H,5,8-11H2,1-4H3/b12-7-,13-6+/t14-,15+/m1/s1
InChIKeyCUEUTHPJJWVFTE-PNQSNGHNSA-N
XLogP2.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.66
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,8Z,9aR)-5-(methoxymethyl)-8-methyl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate with MolForge

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Related Compounds

(4r)-4-Methoxycarbonylmethyl-1-[(1e,z)-2-methoxyethylidene]-5,5-dimethylcyclopentane
CID 12973041
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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,8Z,9aR)-5-(methoxymethyl)-8-methyl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aS,5E,8Z,9aR)-5-(methoxymethyl)-8-methyl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate (CID 135054222) is dimethyl (3aS,5E,8Z,9aR)-5-(methoxymethyl)-8-methyl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,5E,8Z,9aR)-5-(methoxymethyl)-8-methyl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aS,5E,8Z,9aR)-5-(methoxymethyl)-8-methyl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate is COC/C1=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,8Z,9aR)-5-(methoxymethyl)-8-methyl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate?
The InChIKey is CUEUTHPJJWVFTE-PNQSNGHNSA-N. The full InChI is InChI=1S/C18H26O5/c1-12-5-6-13(11-21-2)8-15-10-18(16(19)22-3,17(20)23-4)9-14(15)7-12/h6-7,14-15H,5,8-11H2,1-4H3/b12-7-,13-6+/t14-,15+/m1/s1.
What are the key properties of dimethyl (3aS,5E,8Z,9aR)-5-(methoxymethyl)-8-methyl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate?
dimethyl (3aS,5E,8Z,9aR)-5-(methoxymethyl)-8-methyl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate has a molecular weight of 322.40 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,5E,8Z,9aR)-5-(methoxymethyl)-8-methyl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate is sourced from PubChem (CID 135054222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).