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

C17H26O5 — CID 134886704

IUPACethyl (1'R,4'aR)-1',4'a-dimethyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate
SMILESCCOC(=O)[C@@]1(C)C(=O)CC[C@]2(C)C1CCCC21OCCO1
InChIInChI=1S/C17H26O5/c1-4-20-14(19)16(3)12-6-5-8-17(21-10-11-22-17)15(12,2)9-7-13(16)18/h12H,4-11H2,1-3H3/t12?,15-,16-/m1/s1
InChIKeyAYESPTWIJLHVFC-XHAYOOOLSA-N
MW310.39 g/mol
LogP2.47
Rot. Bonds2

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

ethyl (1'R,4'aR)-1',4'a-dimethyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate (PubChem CID 134886704) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is ethyl (1'R,4'aR)-1',4'a-dimethyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (1'R,4'aR)-1',4'a-dimethyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate
PubChem CID134886704
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Nameethyl (1'R,4'aR)-1',4'a-dimethyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate
SMILESCCOC(=O)[C@@]1(C)C(=O)CC[C@]2(C)C1CCCC21OCCO1
InChIInChI=1S/C17H26O5/c1-4-20-14(19)16(3)12-6-5-8-17(21-10-11-22-17)15(12,2)9-7-13(16)18/h12H,4-11H2,1-3H3/t12?,15-,16-/m1/s1
InChIKeyAYESPTWIJLHVFC-XHAYOOOLSA-N
XLogP2.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(4'aS,8'aR)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one
CID 10889553
Spiro[1,3-dioxolane-2,1'(2'H)-naphthalene]-5'-carboxylic acid, 3',4',6',7',8',8'a-hexahydro-8'a-methyl-6'-oxo-, methyl ester (9CI) (4'aR, 5'R, 8'aR)
CID 11471578
(4'aR,8'aR)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one
CID 12373739
(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
CID 132820480
(1'R,4'aS,8'aR)-1'-(hydroxymethyl)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
CID 10923546
(4'aS,8'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one
CID 11206865
(1'R,4'aR,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one
CID 11746687
(1'R,4R,4'aR,5R,8'aS)-1',4,4'a,5-tetramethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one
CID 12080186
(4'aS,8'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
CID 12506826
methyl (1'S,4'aS,8'aS)-4'a-methyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-1'-carboxylate
CID 44477460
methyl (4aS,8R,8aS)-8,8a-dimethylspiro[1,2,4,4a,5,6,7,8-octahydronaphthalene-3,2'-1,3-dioxolane]-2-carboxylate
CID 134834438
methyl (1S,4aS,5S,8aS)-4a-methyl-5-(oxan-2-yloxy)-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 134905755

Frequently Asked Questions

What is the IUPAC name of ethyl (1'R,4'aR)-1',4'a-dimethyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate?
The IUPAC name of ethyl (1'R,4'aR)-1',4'a-dimethyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate (CID 134886704) is ethyl (1'R,4'aR)-1',4'a-dimethyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate.
What is the SMILES notation for ethyl (1'R,4'aR)-1',4'a-dimethyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate?
The canonical SMILES for ethyl (1'R,4'aR)-1',4'a-dimethyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate is CCOC(=O)[C@@]1(C)C(=O)CC[C@]2(C)C1CCCC21OCCO1.
What is the InChIKey of ethyl (1'R,4'aR)-1',4'a-dimethyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate?
The InChIKey is AYESPTWIJLHVFC-XHAYOOOLSA-N. The full InChI is InChI=1S/C17H26O5/c1-4-20-14(19)16(3)12-6-5-8-17(21-10-11-22-17)15(12,2)9-7-13(16)18/h12H,4-11H2,1-3H3/t12?,15-,16-/m1/s1.
What are the key properties of ethyl (1'R,4'aR)-1',4'a-dimethyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate?
ethyl (1'R,4'aR)-1',4'a-dimethyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate has a molecular weight of 310.39 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'R,4'aR)-1',4'a-dimethyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate is sourced from PubChem (CID 134886704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).