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

C16H24O4 — CID 44603821

IUPACmethyl (4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-carboxylate
SMILESCOC(=O)C1=C[C@]2(C)[C@@H](CCC[C@H]2C)CC12OCCO2
InChIInChI=1S/C16H24O4/c1-11-5-4-6-12-9-16(19-7-8-20-16)13(14(17)18-3)10-15(11,12)2/h10-12H,4-9H2,1-3H3/t11-,12+,15+/m1/s1
InChIKeyROWXGEONOAFGOC-XUJVJEKNSA-N
MW280.36 g/mol
LogP2.68
Rot. Bonds1

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

methyl (4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-carboxylate (PubChem CID 44603821) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl (4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-carboxylate.

Molecular Properties

Compound Namemethyl (4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-carboxylate
PubChem CID44603821
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl (4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-carboxylate
SMILESCOC(=O)C1=C[C@]2(C)[C@@H](CCC[C@H]2C)CC12OCCO2
InChIInChI=1S/C16H24O4/c1-11-5-4-6-12-9-16(19-7-8-20-16)13(14(17)18-3)10-15(11,12)2/h10-12H,4-9H2,1-3H3/t11-,12+,15+/m1/s1
InChIKeyROWXGEONOAFGOC-XUJVJEKNSA-N
XLogP2.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-carboxylate?
The IUPAC name of methyl (4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-carboxylate (CID 44603821) is methyl (4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-carboxylate.
What is the SMILES notation for methyl (4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-carboxylate?
The canonical SMILES for methyl (4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-carboxylate is COC(=O)C1=C[C@]2(C)[C@@H](CCC[C@H]2C)CC12OCCO2.
What is the InChIKey of methyl (4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-carboxylate?
The InChIKey is ROWXGEONOAFGOC-XUJVJEKNSA-N. The full InChI is InChI=1S/C16H24O4/c1-11-5-4-6-12-9-16(19-7-8-20-16)13(14(17)18-3)10-15(11,12)2/h10-12H,4-9H2,1-3H3/t11-,12+,15+/m1/s1.
What are the key properties of methyl (4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-carboxylate?
methyl (4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-carboxylate is sourced from PubChem (CID 44603821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).