ethyl (3R,4S,8aR)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxospiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate

C21H30O5 — CID 53473261

IUPACethyl (3R,4S,8aR)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxospiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate
SMILESCCOC(=O)C1C(=O)C=C[C@]12CC[C@H]1C(=CCCC1(C)C)[C@@H]2OCOC
InChIInChI=1S/C21H30O5/c1-5-25-19(23)17-16(22)9-12-21(17)11-8-15-14(18(21)26-13-24-4)7-6-10-20(15,2)3/h7,9,12,15,17-18H,5-6,8,10-11,13H2,1-4H3/t15-,17?,18-,21+/m0/s1
InChIKeyOTBZXDCHTACETN-GRGKTJMESA-N
MW362.47 g/mol
LogP3.44
Rot. Bonds5

About ethyl (3R,4S,8aR)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxospiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate

ethyl (3R,4S,8aR)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxospiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate (PubChem CID 53473261) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is ethyl (3R,4S,8aR)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxospiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S,8aR)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxospiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate
PubChem CID53473261
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Nameethyl (3R,4S,8aR)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxospiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate
SMILESCCOC(=O)C1C(=O)C=C[C@]12CC[C@H]1C(=CCCC1(C)C)[C@@H]2OCOC
InChIInChI=1S/C21H30O5/c1-5-25-19(23)17-16(22)9-12-21(17)11-8-15-14(18(21)26-13-24-4)7-6-10-20(15,2)3/h7,9,12,15,17-18H,5-6,8,10-11,13H2,1-4H3/t15-,17?,18-,21+/m0/s1
InChIKeyOTBZXDCHTACETN-GRGKTJMESA-N
XLogP3.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (3R,4S,8aR)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxospiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S,8aR)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxospiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate?
The IUPAC name of ethyl (3R,4S,8aR)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxospiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate (CID 53473261) is ethyl (3R,4S,8aR)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxospiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate.
What is the SMILES notation for ethyl (3R,4S,8aR)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxospiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate?
The canonical SMILES for ethyl (3R,4S,8aR)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxospiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate is CCOC(=O)C1C(=O)C=C[C@]12CC[C@H]1C(=CCCC1(C)C)[C@@H]2OCOC.
What is the InChIKey of ethyl (3R,4S,8aR)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxospiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate?
The InChIKey is OTBZXDCHTACETN-GRGKTJMESA-N. The full InChI is InChI=1S/C21H30O5/c1-5-25-19(23)17-16(22)9-12-21(17)11-8-15-14(18(21)26-13-24-4)7-6-10-20(15,2)3/h7,9,12,15,17-18H,5-6,8,10-11,13H2,1-4H3/t15-,17?,18-,21+/m0/s1.
What are the key properties of ethyl (3R,4S,8aR)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxospiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate?
ethyl (3R,4S,8aR)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxospiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S,8aR)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxospiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate is sourced from PubChem (CID 53473261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).