ethyl (1'S,4'aS)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-1'-carboxylate

C18H26O4 — CID 10447880

IUPACethyl (1'S,4'aS)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-1'-carboxylate
SMILESC=C1CC[C@@]2(C)C(=CCCC23OCCO3)[C@@]1(C)C(=O)OCC
InChIInChI=1S/C18H26O4/c1-5-20-15(19)17(4)13(2)8-10-16(3)14(17)7-6-9-18(16)21-11-12-22-18/h7H,2,5-6,8-12H2,1,3-4H3/t16-,17-/m0/s1
InChIKeyFCBQBEMNONERTJ-IRXDYDNUSA-N
MW306.40 g/mol
LogP3.38
Rot. Bonds2

About ethyl (1'S,4'aS)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-1'-carboxylate

ethyl (1'S,4'aS)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-1'-carboxylate (PubChem CID 10447880) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is ethyl (1'S,4'aS)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (1'S,4'aS)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-1'-carboxylate
PubChem CID10447880
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Nameethyl (1'S,4'aS)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-1'-carboxylate
SMILESC=C1CC[C@@]2(C)C(=CCCC23OCCO3)[C@@]1(C)C(=O)OCC
InChIInChI=1S/C18H26O4/c1-5-20-15(19)17(4)13(2)8-10-16(3)14(17)7-6-9-18(16)21-11-12-22-18/h7H,2,5-6,8-12H2,1,3-4H3/t16-,17-/m0/s1
InChIKeyFCBQBEMNONERTJ-IRXDYDNUSA-N
XLogP3.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1'S,4'aS)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-1'-carboxylate?
The IUPAC name of ethyl (1'S,4'aS)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-1'-carboxylate (CID 10447880) is ethyl (1'S,4'aS)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-1'-carboxylate.
What is the SMILES notation for ethyl (1'S,4'aS)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-1'-carboxylate?
The canonical SMILES for ethyl (1'S,4'aS)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-1'-carboxylate is C=C1CC[C@@]2(C)C(=CCCC23OCCO3)[C@@]1(C)C(=O)OCC.
What is the InChIKey of ethyl (1'S,4'aS)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-1'-carboxylate?
The InChIKey is FCBQBEMNONERTJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H26O4/c1-5-20-15(19)17(4)13(2)8-10-16(3)14(17)7-6-9-18(16)21-11-12-22-18/h7H,2,5-6,8-12H2,1,3-4H3/t16-,17-/m0/s1.
What are the key properties of ethyl (1'S,4'aS)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-1'-carboxylate?
ethyl (1'S,4'aS)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-1'-carboxylate has a molecular weight of 306.40 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'S,4'aS)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-1'-carboxylate is sourced from PubChem (CID 10447880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).