methyl (1'R,4'aR,8'aS)-1',4'a,8'a-trimethylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate

C17H28O4 — CID 58715591

IUPACmethyl (1'R,4'aR,8'aS)-1',4'a,8'a-trimethylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)C3(CCC[C@]12C)OCCO3
InChIInChI=1S/C17H28O4/c1-14(13(18)19-4)7-5-9-16(3)15(14,2)8-6-10-17(16)20-11-12-21-17/h5-12H2,1-4H3/t14-,15+,16+/m0/s1
InChIKeyWQRJPQAAAWWZOG-ARFHVFGLSA-N
MW296.41 g/mol
LogP3.29
Rot. Bonds1

About methyl (1'R,4'aR,8'aS)-1',4'a,8'a-trimethylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate

methyl (1'R,4'aR,8'aS)-1',4'a,8'a-trimethylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate (PubChem CID 58715591) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is methyl (1'R,4'aR,8'aS)-1',4'a,8'a-trimethylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (1'R,4'aR,8'aS)-1',4'a,8'a-trimethylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate
PubChem CID58715591
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namemethyl (1'R,4'aR,8'aS)-1',4'a,8'a-trimethylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)C3(CCC[C@]12C)OCCO3
InChIInChI=1S/C17H28O4/c1-14(13(18)19-4)7-5-9-16(3)15(14,2)8-6-10-17(16)20-11-12-21-17/h5-12H2,1-4H3/t14-,15+,16+/m0/s1
InChIKeyWQRJPQAAAWWZOG-ARFHVFGLSA-N
XLogP3.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1'R,4'aR,8'aS)-1',4'a,8'a-trimethylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate?
The IUPAC name of methyl (1'R,4'aR,8'aS)-1',4'a,8'a-trimethylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate (CID 58715591) is methyl (1'R,4'aR,8'aS)-1',4'a,8'a-trimethylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate.
What is the SMILES notation for methyl (1'R,4'aR,8'aS)-1',4'a,8'a-trimethylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate?
The canonical SMILES for methyl (1'R,4'aR,8'aS)-1',4'a,8'a-trimethylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate is COC(=O)[C@]1(C)CCC[C@@]2(C)C3(CCC[C@]12C)OCCO3.
What is the InChIKey of methyl (1'R,4'aR,8'aS)-1',4'a,8'a-trimethylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate?
The InChIKey is WQRJPQAAAWWZOG-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H28O4/c1-14(13(18)19-4)7-5-9-16(3)15(14,2)8-6-10-17(16)20-11-12-21-17/h5-12H2,1-4H3/t14-,15+,16+/m0/s1.
What are the key properties of methyl (1'R,4'aR,8'aS)-1',4'a,8'a-trimethylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate?
methyl (1'R,4'aR,8'aS)-1',4'a,8'a-trimethylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'R,4'aR,8'aS)-1',4'a,8'a-trimethylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate is sourced from PubChem (CID 58715591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).