ethyl (2E)-2-[3-(6,6-diacetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl)propylidene]hex-5-enoate

C25H32O9 — CID 135012832

IUPACethyl (2E)-2-[3-(6,6-diacetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl)propylidene]hex-5-enoate
SMILESC=CCC/C(=C\CCC1OC(C)(C)OC2=C1C(=O)C(OC(C)=O)(OC(C)=O)C=C2)C(=O)OCC
InChIInChI=1S/C25H32O9/c1-7-9-11-18(23(29)30-8-2)12-10-13-19-21-20(34-24(5,6)33-19)14-15-25(22(21)28,31-16(3)26)32-17(4)27/h7,12,14-15,19H,1,8-11,13H2,2-6H3/b18-12+
InChIKeyZBEQIFZXKPLOIY-LDADJPATSA-N
MW476.52 g/mol
LogP3.59
Rot. Bonds10

About ethyl (2E)-2-[3-(6,6-diacetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl)propylidene]hex-5-enoate

ethyl (2E)-2-[3-(6,6-diacetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl)propylidene]hex-5-enoate (PubChem CID 135012832) has the molecular formula C25H32O9 and a molecular weight of 476.52 g/mol. Its IUPAC name is ethyl (2E)-2-[3-(6,6-diacetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl)propylidene]hex-5-enoate.

Molecular Properties

Compound Nameethyl (2E)-2-[3-(6,6-diacetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl)propylidene]hex-5-enoate
PubChem CID135012832
Molecular FormulaC25H32O9
Molecular Weight476.52 g/mol
Exact Mass476.20
IUPAC Nameethyl (2E)-2-[3-(6,6-diacetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl)propylidene]hex-5-enoate
SMILESC=CCC/C(=C\CCC1OC(C)(C)OC2=C1C(=O)C(OC(C)=O)(OC(C)=O)C=C2)C(=O)OCC
InChIInChI=1S/C25H32O9/c1-7-9-11-18(23(29)30-8-2)12-10-13-19-21-20(34-24(5,6)33-19)14-15-25(22(21)28,31-16(3)26)32-17(4)27/h7,12,14-15,19H,1,8-11,13H2,2-6H3/b18-12+
InChIKeyZBEQIFZXKPLOIY-LDADJPATSA-N
XLogP3.59
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[3-(6,6-diacetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl)propylidene]hex-5-enoate?
The IUPAC name of ethyl (2E)-2-[3-(6,6-diacetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl)propylidene]hex-5-enoate (CID 135012832) is ethyl (2E)-2-[3-(6,6-diacetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl)propylidene]hex-5-enoate.
What is the SMILES notation for ethyl (2E)-2-[3-(6,6-diacetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl)propylidene]hex-5-enoate?
The canonical SMILES for ethyl (2E)-2-[3-(6,6-diacetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl)propylidene]hex-5-enoate is C=CCC/C(=C\CCC1OC(C)(C)OC2=C1C(=O)C(OC(C)=O)(OC(C)=O)C=C2)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-[3-(6,6-diacetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl)propylidene]hex-5-enoate?
The InChIKey is ZBEQIFZXKPLOIY-LDADJPATSA-N. The full InChI is InChI=1S/C25H32O9/c1-7-9-11-18(23(29)30-8-2)12-10-13-19-21-20(34-24(5,6)33-19)14-15-25(22(21)28,31-16(3)26)32-17(4)27/h7,12,14-15,19H,1,8-11,13H2,2-6H3/b18-12+.
What are the key properties of ethyl (2E)-2-[3-(6,6-diacetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl)propylidene]hex-5-enoate?
ethyl (2E)-2-[3-(6,6-diacetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl)propylidene]hex-5-enoate has a molecular weight of 476.52 g/mol, XLogP of 3.59, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[3-(6,6-diacetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl)propylidene]hex-5-enoate is sourced from PubChem (CID 135012832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).