ethyl 4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate

C16H24O4 — CID 11129691

IUPACethyl 4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate
SMILESCCOC(=O)C1=C2CCCC3(OCCO3)C2(C)CCC1
InChIInChI=1S/C16H24O4/c1-3-18-14(17)12-6-4-8-15(2)13(12)7-5-9-16(15)19-10-11-20-16/h3-11H2,1-2H3
InChIKeySPTALDVPYAXMAE-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.96
Rot. Bonds2

About ethyl 4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate

ethyl 4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate (PubChem CID 11129691) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is ethyl 4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate.

Molecular Properties

Compound Nameethyl 4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate
PubChem CID11129691
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nameethyl 4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate
SMILESCCOC(=O)C1=C2CCCC3(OCCO3)C2(C)CCC1
InChIInChI=1S/C16H24O4/c1-3-18-14(17)12-6-4-8-15(2)13(12)7-5-9-16(15)19-10-11-20-16/h3-11H2,1-2H3
InChIKeySPTALDVPYAXMAE-UHFFFAOYSA-N
XLogP2.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate?
The IUPAC name of ethyl 4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate (CID 11129691) is ethyl 4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate.
What is the SMILES notation for ethyl 4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate?
The canonical SMILES for ethyl 4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate is CCOC(=O)C1=C2CCCC3(OCCO3)C2(C)CCC1.
What is the InChIKey of ethyl 4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate?
The InChIKey is SPTALDVPYAXMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-3-18-14(17)12-6-4-8-15(2)13(12)7-5-9-16(15)19-10-11-20-16/h3-11H2,1-2H3.
What are the key properties of ethyl 4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate?
ethyl 4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate is sourced from PubChem (CID 11129691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).