2-ethylpentyl 4'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-oxane]-5-carboxylate

C20H34O5 — CID 58792591

IUPAC2-ethylpentyl 4'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-oxane]-5-carboxylate
SMILESCCCC(CC)COC(=O)C1CCC2OC3(CC(C)CCO3)OC2C1
InChIInChI=1S/C20H34O5/c1-4-6-15(5-2)13-22-19(21)16-7-8-17-18(11-16)25-20(24-17)12-14(3)9-10-23-20/h14-18H,4-13H2,1-3H3
InChIKeyVUDROGGMRJGNNN-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.04
Rot. Bonds6

About 2-ethylpentyl 4'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-oxane]-5-carboxylate

2-ethylpentyl 4'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-oxane]-5-carboxylate (PubChem CID 58792591) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-ethylpentyl 4'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-oxane]-5-carboxylate.

Molecular Properties

Compound Name2-ethylpentyl 4'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-oxane]-5-carboxylate
PubChem CID58792591
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name2-ethylpentyl 4'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-oxane]-5-carboxylate
SMILESCCCC(CC)COC(=O)C1CCC2OC3(CC(C)CCO3)OC2C1
InChIInChI=1S/C20H34O5/c1-4-6-15(5-2)13-22-19(21)16-7-8-17-18(11-16)25-20(24-17)12-14(3)9-10-23-20/h14-18H,4-13H2,1-3H3
InChIKeyVUDROGGMRJGNNN-UHFFFAOYSA-N
XLogP4.04
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylpentyl 4'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-oxane]-5-carboxylate?
The IUPAC name of 2-ethylpentyl 4'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-oxane]-5-carboxylate (CID 58792591) is 2-ethylpentyl 4'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-oxane]-5-carboxylate.
What is the SMILES notation for 2-ethylpentyl 4'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-oxane]-5-carboxylate?
The canonical SMILES for 2-ethylpentyl 4'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-oxane]-5-carboxylate is CCCC(CC)COC(=O)C1CCC2OC3(CC(C)CCO3)OC2C1.
What is the InChIKey of 2-ethylpentyl 4'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-oxane]-5-carboxylate?
The InChIKey is VUDROGGMRJGNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O5/c1-4-6-15(5-2)13-22-19(21)16-7-8-17-18(11-16)25-20(24-17)12-14(3)9-10-23-20/h14-18H,4-13H2,1-3H3.
What are the key properties of 2-ethylpentyl 4'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-oxane]-5-carboxylate?
2-ethylpentyl 4'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-oxane]-5-carboxylate has a molecular weight of 354.49 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylpentyl 4'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-oxane]-5-carboxylate is sourced from PubChem (CID 58792591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).