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

C18H26O5 — CID 135054553

IUPACdimethyl (3aR,4Z,7E,9aS)-8-(methoxymethyl)-6-methyl-1,3,3a,6,9,9a-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/c1-12-5-6-14-9-18(16(19)22-3,17(20)23-4)10-15(14)8-13(7-12)11-21-2/h5-7,12,14-15H,8-11H2,1-4H3/b6-5-,13-7+/t12?,14-,15+/m1/s1
InChIKeyZOFYKICFNLKRCK-DCOBULKQSA-N
MW322.40 g/mol
LogP2.51
Rot. Bonds4

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

dimethyl (3aR,4Z,7E,9aS)-8-(methoxymethyl)-6-methyl-1,3,3a,6,9,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate (PubChem CID 135054553) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is dimethyl (3aR,4Z,7E,9aS)-8-(methoxymethyl)-6-methyl-1,3,3a,6,9,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,4Z,7E,9aS)-8-(methoxymethyl)-6-methyl-1,3,3a,6,9,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate
PubChem CID135054553
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namedimethyl (3aR,4Z,7E,9aS)-8-(methoxymethyl)-6-methyl-1,3,3a,6,9,9a-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/c1-12-5-6-14-9-18(16(19)22-3,17(20)23-4)10-15(14)8-13(7-12)11-21-2/h5-7,12,14-15H,8-11H2,1-4H3/b6-5-,13-7+/t12?,14-,15+/m1/s1
InChIKeyZOFYKICFNLKRCK-DCOBULKQSA-N
XLogP2.51
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 ≤ 52.51
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 (3aR,4Z,7E,9aS)-8-(methoxymethyl)-6-methyl-1,3,3a,6,9,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,4Z,7E,9aS)-8-(methoxymethyl)-6-methyl-1,3,3a,6,9,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aR,4Z,7E,9aS)-8-(methoxymethyl)-6-methyl-1,3,3a,6,9,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate (CID 135054553) is dimethyl (3aR,4Z,7E,9aS)-8-(methoxymethyl)-6-methyl-1,3,3a,6,9,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,4Z,7E,9aS)-8-(methoxymethyl)-6-methyl-1,3,3a,6,9,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aR,4Z,7E,9aS)-8-(methoxymethyl)-6-methyl-1,3,3a,6,9,9a-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 (3aR,4Z,7E,9aS)-8-(methoxymethyl)-6-methyl-1,3,3a,6,9,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate?
The InChIKey is ZOFYKICFNLKRCK-DCOBULKQSA-N. The full InChI is InChI=1S/C18H26O5/c1-12-5-6-14-9-18(16(19)22-3,17(20)23-4)10-15(14)8-13(7-12)11-21-2/h5-7,12,14-15H,8-11H2,1-4H3/b6-5-,13-7+/t12?,14-,15+/m1/s1.
What are the key properties of dimethyl (3aR,4Z,7E,9aS)-8-(methoxymethyl)-6-methyl-1,3,3a,6,9,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate?
dimethyl (3aR,4Z,7E,9aS)-8-(methoxymethyl)-6-methyl-1,3,3a,6,9,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate has a molecular weight of 322.40 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,4Z,7E,9aS)-8-(methoxymethyl)-6-methyl-1,3,3a,6,9,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate is sourced from PubChem (CID 135054553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).