ethyl (E)-4-[(3'aR,7'aS)-spiro[1,3-dioxolane-2,5'-3,3a,4,6,7,7a-hexahydro-2H-1-benzofuran]-2'-yl]but-2-enoate

C16H24O5 — CID 59054888

IUPACethyl (E)-4-[(3'aR,7'aS)-spiro[1,3-dioxolane-2,5'-3,3a,4,6,7,7a-hexahydro-2H-1-benzofuran]-2'-yl]but-2-enoate
SMILESCCOC(=O)/C=C/CC1C[C@@H]2CC3(CC[C@@H]2O1)OCCO3
InChIInChI=1S/C16H24O5/c1-2-18-15(17)5-3-4-13-10-12-11-16(19-8-9-20-16)7-6-14(12)21-13/h3,5,12-14H,2,4,6-11H2,1H3/b5-3+/t12-,13?,14+/m1/s1
InChIKeyQIFDTRJVNZADJP-JJGFAXIRSA-N
MW296.36 g/mol
LogP2.20
Rot. Bonds4

About ethyl (E)-4-[(3'aR,7'aS)-spiro[1,3-dioxolane-2,5'-3,3a,4,6,7,7a-hexahydro-2H-1-benzofuran]-2'-yl]but-2-enoate

ethyl (E)-4-[(3'aR,7'aS)-spiro[1,3-dioxolane-2,5'-3,3a,4,6,7,7a-hexahydro-2H-1-benzofuran]-2'-yl]but-2-enoate (PubChem CID 59054888) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is ethyl (E)-4-[(3'aR,7'aS)-spiro[1,3-dioxolane-2,5'-3,3a,4,6,7,7a-hexahydro-2H-1-benzofuran]-2'-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(3'aR,7'aS)-spiro[1,3-dioxolane-2,5'-3,3a,4,6,7,7a-hexahydro-2H-1-benzofuran]-2'-yl]but-2-enoate
PubChem CID59054888
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Nameethyl (E)-4-[(3'aR,7'aS)-spiro[1,3-dioxolane-2,5'-3,3a,4,6,7,7a-hexahydro-2H-1-benzofuran]-2'-yl]but-2-enoate
SMILESCCOC(=O)/C=C/CC1C[C@@H]2CC3(CC[C@@H]2O1)OCCO3
InChIInChI=1S/C16H24O5/c1-2-18-15(17)5-3-4-13-10-12-11-16(19-8-9-20-16)7-6-14(12)21-13/h3,5,12-14H,2,4,6-11H2,1H3/b5-3+/t12-,13?,14+/m1/s1
InChIKeyQIFDTRJVNZADJP-JJGFAXIRSA-N
XLogP2.20
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-4-[(3'aR,7'aS)-spiro[1,3-dioxolane-2,5'-3,3a,4,6,7,7a-hexahydro-2H-1-benzofuran]-2'-yl]but-2-enoate with MolForge

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Related Compounds

ethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11736033
ethyl (E)-4-(2-propyl-1,3-dioxolan-2-yl)but-2-enoate
CID 14505112
ethyl 4-(oxan-4-yl)but-2-enoate
CID 68938273
ethyl (E)-5-(1,4-dioxaspiro[4.5]decan-6-yl)pent-2-enoate
CID 10423166
ethyl 8-hydroxy-7-methyl-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 14525142
ethyl (7S,8R)-7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 56590225
ethyl 2-[(3'aR)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]propanoate
CID 155016731
ethyl 2-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]propanoate
CID 155087803
ethyl 2-[1,4-dioxaspiro[4.5]decan-7-yl(formyl)amino]acetate
CID 141040486
ethyl 5,8-dioxaspiro[3.4]octane-2-carboxylate
CID 86713762
ethyl (1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
CID 14061416
ethyl (E)-3-(1-oxaspiro[4.5]decan-3-yl)prop-2-enoate
CID 168932647

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(3'aR,7'aS)-spiro[1,3-dioxolane-2,5'-3,3a,4,6,7,7a-hexahydro-2H-1-benzofuran]-2'-yl]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(3'aR,7'aS)-spiro[1,3-dioxolane-2,5'-3,3a,4,6,7,7a-hexahydro-2H-1-benzofuran]-2'-yl]but-2-enoate (CID 59054888) is ethyl (E)-4-[(3'aR,7'aS)-spiro[1,3-dioxolane-2,5'-3,3a,4,6,7,7a-hexahydro-2H-1-benzofuran]-2'-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(3'aR,7'aS)-spiro[1,3-dioxolane-2,5'-3,3a,4,6,7,7a-hexahydro-2H-1-benzofuran]-2'-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(3'aR,7'aS)-spiro[1,3-dioxolane-2,5'-3,3a,4,6,7,7a-hexahydro-2H-1-benzofuran]-2'-yl]but-2-enoate is CCOC(=O)/C=C/CC1C[C@@H]2CC3(CC[C@@H]2O1)OCCO3.
What is the InChIKey of ethyl (E)-4-[(3'aR,7'aS)-spiro[1,3-dioxolane-2,5'-3,3a,4,6,7,7a-hexahydro-2H-1-benzofuran]-2'-yl]but-2-enoate?
The InChIKey is QIFDTRJVNZADJP-JJGFAXIRSA-N. The full InChI is InChI=1S/C16H24O5/c1-2-18-15(17)5-3-4-13-10-12-11-16(19-8-9-20-16)7-6-14(12)21-13/h3,5,12-14H,2,4,6-11H2,1H3/b5-3+/t12-,13?,14+/m1/s1.
What are the key properties of ethyl (E)-4-[(3'aR,7'aS)-spiro[1,3-dioxolane-2,5'-3,3a,4,6,7,7a-hexahydro-2H-1-benzofuran]-2'-yl]but-2-enoate?
ethyl (E)-4-[(3'aR,7'aS)-spiro[1,3-dioxolane-2,5'-3,3a,4,6,7,7a-hexahydro-2H-1-benzofuran]-2'-yl]but-2-enoate has a molecular weight of 296.36 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(3'aR,7'aS)-spiro[1,3-dioxolane-2,5'-3,3a,4,6,7,7a-hexahydro-2H-1-benzofuran]-2'-yl]but-2-enoate is sourced from PubChem (CID 59054888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).