1-O-ethyl 6-O-methyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate

C22H34O6 — CID 10318490

IUPAC1-O-ethyl 6-O-methyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2[C@@H](OC(=O)C(C)(C)CC)C[C@@H](C(=O)OC)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C22H34O6/c1-7-22(4,5)21(25)28-16-12-15(19(23)26-6)11-14-10-9-13(3)17(18(14)16)20(24)27-8-2/h9-10,13-18H,7-8,11-12H2,1-6H3/t13-,14-,15-,16-,17-,18+/m0/s1
InChIKeyFWUGAYIVLBIOOR-UGDFAFBOSA-N
MW394.51 g/mol
LogP3.54
Rot. Bonds6

About 1-O-ethyl 6-O-methyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate

1-O-ethyl 6-O-methyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate (PubChem CID 10318490) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is 1-O-ethyl 6-O-methyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 6-O-methyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate
PubChem CID10318490
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name1-O-ethyl 6-O-methyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2[C@@H](OC(=O)C(C)(C)CC)C[C@@H](C(=O)OC)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C22H34O6/c1-7-22(4,5)21(25)28-16-12-15(19(23)26-6)11-14-10-9-13(3)17(18(14)16)20(24)27-8-2/h9-10,13-18H,7-8,11-12H2,1-6H3/t13-,14-,15-,16-,17-,18+/m0/s1
InChIKeyFWUGAYIVLBIOOR-UGDFAFBOSA-N
XLogP3.54
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O-ethyl 6-O-methyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 6-O-methyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate?
The IUPAC name of 1-O-ethyl 6-O-methyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate (CID 10318490) is 1-O-ethyl 6-O-methyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 6-O-methyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate?
The canonical SMILES for 1-O-ethyl 6-O-methyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate is CCOC(=O)[C@@H]1[C@H]2[C@@H](OC(=O)C(C)(C)CC)C[C@@H](C(=O)OC)C[C@@H]2C=C[C@@H]1C.
What is the InChIKey of 1-O-ethyl 6-O-methyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate?
The InChIKey is FWUGAYIVLBIOOR-UGDFAFBOSA-N. The full InChI is InChI=1S/C22H34O6/c1-7-22(4,5)21(25)28-16-12-15(19(23)26-6)11-14-10-9-13(3)17(18(14)16)20(24)27-8-2/h9-10,13-18H,7-8,11-12H2,1-6H3/t13-,14-,15-,16-,17-,18+/m0/s1.
What are the key properties of 1-O-ethyl 6-O-methyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate?
1-O-ethyl 6-O-methyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate has a molecular weight of 394.51 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O-methyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate is sourced from PubChem (CID 10318490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).