ethyl (E)-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate

C19H26O12 — CID 164675778

IUPACethyl (E)-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate
SMILESCCOC(=O)/C=C/O[C@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H26O12/c1-6-25-15(24)7-8-26-19-18(30-13(5)23)17(29-12(4)22)16(28-11(3)21)14(31-19)9-27-10(2)20/h7-8,14,16-19H,6,9H2,1-5H3/b8-7+/t14?,16-,17?,18?,19-/m0/s1
InChIKeyYAZDTQHGICECHR-IOBBKPFKSA-N
MW446.41 g/mol
LogP0.16
Rot. Bonds9

About ethyl (E)-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate

ethyl (E)-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate (PubChem CID 164675778) has the molecular formula C19H26O12 and a molecular weight of 446.41 g/mol. Its IUPAC name is ethyl (E)-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate
PubChem CID164675778
Molecular FormulaC19H26O12
Molecular Weight446.41 g/mol
Exact Mass446.14
IUPAC Nameethyl (E)-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate
SMILESCCOC(=O)/C=C/O[C@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H26O12/c1-6-25-15(24)7-8-26-19-18(30-13(5)23)17(29-12(4)22)16(28-11(3)21)14(31-19)9-27-10(2)20/h7-8,14,16-19H,6,9H2,1-5H3/b8-7+/t14?,16-,17?,18?,19-/m0/s1
InChIKeyYAZDTQHGICECHR-IOBBKPFKSA-N
XLogP0.16
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.41
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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 (E)-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate (CID 164675778) is ethyl (E)-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate is CCOC(=O)/C=C/O[C@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of ethyl (E)-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate?
The InChIKey is YAZDTQHGICECHR-IOBBKPFKSA-N. The full InChI is InChI=1S/C19H26O12/c1-6-25-15(24)7-8-26-19-18(30-13(5)23)17(29-12(4)22)16(28-11(3)21)14(31-19)9-27-10(2)20/h7-8,14,16-19H,6,9H2,1-5H3/b8-7+/t14?,16-,17?,18?,19-/m0/s1.
What are the key properties of ethyl (E)-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate?
ethyl (E)-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate has a molecular weight of 446.41 g/mol, XLogP of 0.16, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate is sourced from PubChem (CID 164675778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).