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

C16H24O4 — CID 58330120

IUPACmethyl (4'aR,8'aS)-2',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate
SMILESCOC(=O)C1=C(C)CC[C@]2(C)[C@@H]1CCCC21OCCO1
InChIInChI=1S/C16H24O4/c1-11-6-8-15(2)12(13(11)14(17)18-3)5-4-7-16(15)19-9-10-20-16/h12H,4-10H2,1-3H3/t12-,15-/m1/s1
InChIKeyWKRLLJNBHRZNIS-IUODEOHRSA-N
MW280.36 g/mol
LogP2.82
Rot. Bonds1

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

methyl (4'aR,8'aS)-2',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate (PubChem CID 58330120) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl (4'aR,8'aS)-2',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (4'aR,8'aS)-2',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate
PubChem CID58330120
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl (4'aR,8'aS)-2',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate
SMILESCOC(=O)C1=C(C)CC[C@]2(C)[C@@H]1CCCC21OCCO1
InChIInChI=1S/C16H24O4/c1-11-6-8-15(2)12(13(11)14(17)18-3)5-4-7-16(15)19-9-10-20-16/h12H,4-10H2,1-3H3/t12-,15-/m1/s1
InChIKeyWKRLLJNBHRZNIS-IUODEOHRSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4'aR,8'aS)-2',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate?
The IUPAC name of methyl (4'aR,8'aS)-2',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate (CID 58330120) is methyl (4'aR,8'aS)-2',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate.
What is the SMILES notation for methyl (4'aR,8'aS)-2',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate?
The canonical SMILES for methyl (4'aR,8'aS)-2',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate is COC(=O)C1=C(C)CC[C@]2(C)[C@@H]1CCCC21OCCO1.
What is the InChIKey of methyl (4'aR,8'aS)-2',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate?
The InChIKey is WKRLLJNBHRZNIS-IUODEOHRSA-N. The full InChI is InChI=1S/C16H24O4/c1-11-6-8-15(2)12(13(11)14(17)18-3)5-4-7-16(15)19-9-10-20-16/h12H,4-10H2,1-3H3/t12-,15-/m1/s1.
What are the key properties of methyl (4'aR,8'aS)-2',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate?
methyl (4'aR,8'aS)-2',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4'aR,8'aS)-2',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate is sourced from PubChem (CID 58330120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).