ethyl (7'aS)-5,5,7'a-trimethylspiro[1,3-dioxane-2,1'-3,5,6,7-tetrahydro-2H-indene]-4'-carboxylate

C18H28O4 — CID 101024678

IUPACethyl (7'aS)-5,5,7'a-trimethylspiro[1,3-dioxane-2,1'-3,5,6,7-tetrahydro-2H-indene]-4'-carboxylate
SMILESCCOC(=O)C1=C2CCC3(OCC(C)(C)CO3)[C@@]2(C)CCC1
InChIInChI=1S/C18H28O4/c1-5-20-15(19)13-7-6-9-17(4)14(13)8-10-18(17)21-11-16(2,3)12-22-18/h5-12H2,1-4H3/t17-/m0/s1
InChIKeyCPGVAOXNAPERPX-KRWDZBQOSA-N
MW308.42 g/mol
LogP3.60
Rot. Bonds2

About ethyl (7'aS)-5,5,7'a-trimethylspiro[1,3-dioxane-2,1'-3,5,6,7-tetrahydro-2H-indene]-4'-carboxylate

ethyl (7'aS)-5,5,7'a-trimethylspiro[1,3-dioxane-2,1'-3,5,6,7-tetrahydro-2H-indene]-4'-carboxylate (PubChem CID 101024678) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is ethyl (7'aS)-5,5,7'a-trimethylspiro[1,3-dioxane-2,1'-3,5,6,7-tetrahydro-2H-indene]-4'-carboxylate.

Molecular Properties

Compound Nameethyl (7'aS)-5,5,7'a-trimethylspiro[1,3-dioxane-2,1'-3,5,6,7-tetrahydro-2H-indene]-4'-carboxylate
PubChem CID101024678
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Nameethyl (7'aS)-5,5,7'a-trimethylspiro[1,3-dioxane-2,1'-3,5,6,7-tetrahydro-2H-indene]-4'-carboxylate
SMILESCCOC(=O)C1=C2CCC3(OCC(C)(C)CO3)[C@@]2(C)CCC1
InChIInChI=1S/C18H28O4/c1-5-20-15(19)13-7-6-9-17(4)14(13)8-10-18(17)21-11-16(2,3)12-22-18/h5-12H2,1-4H3/t17-/m0/s1
InChIKeyCPGVAOXNAPERPX-KRWDZBQOSA-N
XLogP3.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (7'aS)-5,5,7'a-trimethylspiro[1,3-dioxane-2,1'-3,5,6,7-tetrahydro-2H-indene]-4'-carboxylate?
The IUPAC name of ethyl (7'aS)-5,5,7'a-trimethylspiro[1,3-dioxane-2,1'-3,5,6,7-tetrahydro-2H-indene]-4'-carboxylate (CID 101024678) is ethyl (7'aS)-5,5,7'a-trimethylspiro[1,3-dioxane-2,1'-3,5,6,7-tetrahydro-2H-indene]-4'-carboxylate.
What is the SMILES notation for ethyl (7'aS)-5,5,7'a-trimethylspiro[1,3-dioxane-2,1'-3,5,6,7-tetrahydro-2H-indene]-4'-carboxylate?
The canonical SMILES for ethyl (7'aS)-5,5,7'a-trimethylspiro[1,3-dioxane-2,1'-3,5,6,7-tetrahydro-2H-indene]-4'-carboxylate is CCOC(=O)C1=C2CCC3(OCC(C)(C)CO3)[C@@]2(C)CCC1.
What is the InChIKey of ethyl (7'aS)-5,5,7'a-trimethylspiro[1,3-dioxane-2,1'-3,5,6,7-tetrahydro-2H-indene]-4'-carboxylate?
The InChIKey is CPGVAOXNAPERPX-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H28O4/c1-5-20-15(19)13-7-6-9-17(4)14(13)8-10-18(17)21-11-16(2,3)12-22-18/h5-12H2,1-4H3/t17-/m0/s1.
What are the key properties of ethyl (7'aS)-5,5,7'a-trimethylspiro[1,3-dioxane-2,1'-3,5,6,7-tetrahydro-2H-indene]-4'-carboxylate?
ethyl (7'aS)-5,5,7'a-trimethylspiro[1,3-dioxane-2,1'-3,5,6,7-tetrahydro-2H-indene]-4'-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7'aS)-5,5,7'a-trimethylspiro[1,3-dioxane-2,1'-3,5,6,7-tetrahydro-2H-indene]-4'-carboxylate is sourced from PubChem (CID 101024678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).