dimethyl (3aS,5E,8Z,9aR)-6-(methoxymethyl)-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate

C17H24O5 — CID 135054221

IUPACdimethyl (3aS,5E,8Z,9aR)-6-(methoxymethyl)-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate
SMILESCOC/C1=C/C[C@H]2CC(C(=O)OC)(C(=O)OC)C[C@H]2/C=C\C1
InChIInChI=1S/C17H24O5/c1-20-11-12-5-4-6-13-9-17(15(18)21-2,16(19)22-3)10-14(13)8-7-12/h4,6-7,13-14H,5,8-11H2,1-3H3/b6-4-,12-7+/t13-,14+/m1/s1
InChIKeyLSPGGFBRKRXONY-BMRQXARASA-N
MW308.37 g/mol
LogP2.27
Rot. Bonds4

About dimethyl (3aS,5E,8Z,9aR)-6-(methoxymethyl)-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate

dimethyl (3aS,5E,8Z,9aR)-6-(methoxymethyl)-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate (PubChem CID 135054221) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is dimethyl (3aS,5E,8Z,9aR)-6-(methoxymethyl)-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,5E,8Z,9aR)-6-(methoxymethyl)-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate
PubChem CID135054221
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Namedimethyl (3aS,5E,8Z,9aR)-6-(methoxymethyl)-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate
SMILESCOC/C1=C/C[C@H]2CC(C(=O)OC)(C(=O)OC)C[C@H]2/C=C\C1
InChIInChI=1S/C17H24O5/c1-20-11-12-5-4-6-13-9-17(15(18)21-2,16(19)22-3)10-14(13)8-7-12/h4,6-7,13-14H,5,8-11H2,1-3H3/b6-4-,12-7+/t13-,14+/m1/s1
InChIKeyLSPGGFBRKRXONY-BMRQXARASA-N
XLogP2.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.27
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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,5E,8Z,9aR)-6-(methoxymethyl)-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aS,5E,8Z,9aR)-6-(methoxymethyl)-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate (CID 135054221) is dimethyl (3aS,5E,8Z,9aR)-6-(methoxymethyl)-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,5E,8Z,9aR)-6-(methoxymethyl)-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aS,5E,8Z,9aR)-6-(methoxymethyl)-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate is COC/C1=C/C[C@H]2CC(C(=O)OC)(C(=O)OC)C[C@H]2/C=C\C1.
What is the InChIKey of dimethyl (3aS,5E,8Z,9aR)-6-(methoxymethyl)-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate?
The InChIKey is LSPGGFBRKRXONY-BMRQXARASA-N. The full InChI is InChI=1S/C17H24O5/c1-20-11-12-5-4-6-13-9-17(15(18)21-2,16(19)22-3)10-14(13)8-7-12/h4,6-7,13-14H,5,8-11H2,1-3H3/b6-4-,12-7+/t13-,14+/m1/s1.
What are the key properties of dimethyl (3aS,5E,8Z,9aR)-6-(methoxymethyl)-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate?
dimethyl (3aS,5E,8Z,9aR)-6-(methoxymethyl)-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate has a molecular weight of 308.37 g/mol, XLogP of 2.27, 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)-6-(methoxymethyl)-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate is sourced from PubChem (CID 135054221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).