methyl (1'R,4'aR)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate

C16H26O4 — CID 59678402

IUPACmethyl (1'R,4'aR)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)C1CCCC21OCCO1
InChIInChI=1S/C16H26O4/c1-14(13(17)18-3)7-5-8-15(2)12(14)6-4-9-16(15)19-10-11-20-16/h12H,4-11H2,1-3H3/t12?,14-,15-/m1/s1
InChIKeyWVRCWMVSQOTSMW-JENMUQSASA-N
MW282.38 g/mol
LogP2.90
Rot. Bonds1

About methyl (1'R,4'aR)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate

methyl (1'R,4'aR)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate (PubChem CID 59678402) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl (1'R,4'aR)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (1'R,4'aR)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate
PubChem CID59678402
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namemethyl (1'R,4'aR)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)C1CCCC21OCCO1
InChIInChI=1S/C16H26O4/c1-14(13(17)18-3)7-5-8-15(2)12(14)6-4-9-16(15)19-10-11-20-16/h12H,4-11H2,1-3H3/t12?,14-,15-/m1/s1
InChIKeyWVRCWMVSQOTSMW-JENMUQSASA-N
XLogP2.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1'R,4'aR)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate?
The IUPAC name of methyl (1'R,4'aR)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate (CID 59678402) is methyl (1'R,4'aR)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate.
What is the SMILES notation for methyl (1'R,4'aR)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate?
The canonical SMILES for methyl (1'R,4'aR)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)C1CCCC21OCCO1.
What is the InChIKey of methyl (1'R,4'aR)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate?
The InChIKey is WVRCWMVSQOTSMW-JENMUQSASA-N. The full InChI is InChI=1S/C16H26O4/c1-14(13(17)18-3)7-5-8-15(2)12(14)6-4-9-16(15)19-10-11-20-16/h12H,4-11H2,1-3H3/t12?,14-,15-/m1/s1.
What are the key properties of methyl (1'R,4'aR)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate?
methyl (1'R,4'aR)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 2.90, 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)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate is sourced from PubChem (CID 59678402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).