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

C24H36O5 — CID 51003334

IUPACethyl (3S,4R,8aS)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxo-4'-propan-2-ylspiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate
SMILESCCOC(=O)C1C(=O)C(C(C)C)=C[C@@]12CC[C@@H]1C(=CCCC1(C)C)[C@H]2OCOC
InChIInChI=1S/C24H36O5/c1-7-28-22(26)19-20(25)17(15(2)3)13-24(19)12-10-18-16(21(24)29-14-27-6)9-8-11-23(18,4)5/h9,13,15,18-19,21H,7-8,10-12,14H2,1-6H3/t18-,19?,21-,24+/m1/s1
InChIKeyJKOCLULGDCLCPD-KTGUAMKWSA-N
MW404.55 g/mol
LogP4.46
Rot. Bonds6

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

ethyl (3S,4R,8aS)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxo-4'-propan-2-ylspiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate (PubChem CID 51003334) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is ethyl (3S,4R,8aS)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxo-4'-propan-2-ylspiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R,8aS)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxo-4'-propan-2-ylspiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate
PubChem CID51003334
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Nameethyl (3S,4R,8aS)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxo-4'-propan-2-ylspiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate
SMILESCCOC(=O)C1C(=O)C(C(C)C)=C[C@@]12CC[C@@H]1C(=CCCC1(C)C)[C@H]2OCOC
InChIInChI=1S/C24H36O5/c1-7-28-22(26)19-20(25)17(15(2)3)13-24(19)12-10-18-16(21(24)29-14-27-6)9-8-11-23(18,4)5/h9,13,15,18-19,21H,7-8,10-12,14H2,1-6H3/t18-,19?,21-,24+/m1/s1
InChIKeyJKOCLULGDCLCPD-KTGUAMKWSA-N
XLogP4.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.46
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 (3S,4R,8aS)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxo-4'-propan-2-ylspiro[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 (3S,4R,8aS)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxo-4'-propan-2-ylspiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate?
The IUPAC name of ethyl (3S,4R,8aS)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxo-4'-propan-2-ylspiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate (CID 51003334) is ethyl (3S,4R,8aS)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxo-4'-propan-2-ylspiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate.
What is the SMILES notation for ethyl (3S,4R,8aS)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxo-4'-propan-2-ylspiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate?
The canonical SMILES for ethyl (3S,4R,8aS)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxo-4'-propan-2-ylspiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate is CCOC(=O)C1C(=O)C(C(C)C)=C[C@@]12CC[C@@H]1C(=CCCC1(C)C)[C@H]2OCOC.
What is the InChIKey of ethyl (3S,4R,8aS)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxo-4'-propan-2-ylspiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate?
The InChIKey is JKOCLULGDCLCPD-KTGUAMKWSA-N. The full InChI is InChI=1S/C24H36O5/c1-7-28-22(26)19-20(25)17(15(2)3)13-24(19)12-10-18-16(21(24)29-14-27-6)9-8-11-23(18,4)5/h9,13,15,18-19,21H,7-8,10-12,14H2,1-6H3/t18-,19?,21-,24+/m1/s1.
What are the key properties of ethyl (3S,4R,8aS)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxo-4'-propan-2-ylspiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate?
ethyl (3S,4R,8aS)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxo-4'-propan-2-ylspiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate has a molecular weight of 404.55 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R,8aS)-4-(methoxymethoxy)-8,8-dimethyl-5'-oxo-4'-propan-2-ylspiro[1,2,4,6,7,8a-hexahydronaphthalene-3,2'-cyclopent-3-ene]-1'-carboxylate is sourced from PubChem (CID 51003334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).