(3,5,6-triacetyloxy-2-ethenyl-4-methoxyoxan-2-yl)methyl acetate

C17H24O10 — CID 18755986

IUPAC(3,5,6-triacetyloxy-2-ethenyl-4-methoxyoxan-2-yl)methyl acetate
SMILESC=CC1(COC(C)=O)OC(OC(C)=O)C(OC(C)=O)C(OC)C1OC(C)=O
InChIInChI=1S/C17H24O10/c1-7-17(8-23-9(2)18)15(25-11(4)20)13(22-6)14(24-10(3)19)16(27-17)26-12(5)21/h7,13-16H,1,8H2,2-6H3
InChIKeyZZRJLIBVKBPEBK-UHFFFAOYSA-N
MW388.37 g/mol
LogP0.27
Rot. Bonds7

About (3,5,6-triacetyloxy-2-ethenyl-4-methoxyoxan-2-yl)methyl acetate

(3,5,6-triacetyloxy-2-ethenyl-4-methoxyoxan-2-yl)methyl acetate (PubChem CID 18755986) has the molecular formula C17H24O10 and a molecular weight of 388.37 g/mol. Its IUPAC name is (3,5,6-triacetyloxy-2-ethenyl-4-methoxyoxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,5,6-triacetyloxy-2-ethenyl-4-methoxyoxan-2-yl)methyl acetate
PubChem CID18755986
Molecular FormulaC17H24O10
Molecular Weight388.37 g/mol
Exact Mass388.14
IUPAC Name(3,5,6-triacetyloxy-2-ethenyl-4-methoxyoxan-2-yl)methyl acetate
SMILESC=CC1(COC(C)=O)OC(OC(C)=O)C(OC(C)=O)C(OC)C1OC(C)=O
InChIInChI=1S/C17H24O10/c1-7-17(8-23-9(2)18)15(25-11(4)20)13(22-6)14(24-10(3)19)16(27-17)26-12(5)21/h7,13-16H,1,8H2,2-6H3
InChIKeyZZRJLIBVKBPEBK-UHFFFAOYSA-N
XLogP0.27
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Lactal Hexaacetate
CID 2734746
6,7-dideoxy-1,2,3,4-tetraacetate-L-galacto-hept-6-enopyranose
CID 58013660
[(2R,3S,4S,5R,6S)-3,5,6-triacetyloxy-2-ethenyl-4-methoxyoxan-2-yl]methyl acetate
CID 69943628
(Z)-Linalol furanoxide beta-D-glucopyranoside, TFA
CID 6428167
(E)-Linalol furanoxide beta-D-glucopyranoside, TFA
CID 6428168
Linalool oxide (pyranoid), cis, beta-D-glucopyranoside, TFA
CID 6428169
Linalool oxide (pyranoid), trans, beta-D-glucopyranoside, TFA
CID 6428170
Linalool oxide (furanoid) beta-D-glucopyranoside, TFA
CID 6428286
furan linalyloxide beta-D-glucopyranoside (E/Z), TFA
CID 91750395
Hexa-O-acetylmaltal
CID 2734747
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-3-prop-2-enyloxan-2-yl]methyl acetate
CID 11439341
(4,5-Diacetyloxy-6-methoxy-3-prop-2-enyloxan-2-yl)methyl acetate
CID 72962004

Frequently Asked Questions

What is the IUPAC name of (3,5,6-triacetyloxy-2-ethenyl-4-methoxyoxan-2-yl)methyl acetate?
The IUPAC name of (3,5,6-triacetyloxy-2-ethenyl-4-methoxyoxan-2-yl)methyl acetate (CID 18755986) is (3,5,6-triacetyloxy-2-ethenyl-4-methoxyoxan-2-yl)methyl acetate.
What is the SMILES notation for (3,5,6-triacetyloxy-2-ethenyl-4-methoxyoxan-2-yl)methyl acetate?
The canonical SMILES for (3,5,6-triacetyloxy-2-ethenyl-4-methoxyoxan-2-yl)methyl acetate is C=CC1(COC(C)=O)OC(OC(C)=O)C(OC(C)=O)C(OC)C1OC(C)=O.
What is the InChIKey of (3,5,6-triacetyloxy-2-ethenyl-4-methoxyoxan-2-yl)methyl acetate?
The InChIKey is ZZRJLIBVKBPEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O10/c1-7-17(8-23-9(2)18)15(25-11(4)20)13(22-6)14(24-10(3)19)16(27-17)26-12(5)21/h7,13-16H,1,8H2,2-6H3.
What are the key properties of (3,5,6-triacetyloxy-2-ethenyl-4-methoxyoxan-2-yl)methyl acetate?
(3,5,6-triacetyloxy-2-ethenyl-4-methoxyoxan-2-yl)methyl acetate has a molecular weight of 388.37 g/mol, XLogP of 0.27, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,6-triacetyloxy-2-ethenyl-4-methoxyoxan-2-yl)methyl acetate is sourced from PubChem (CID 18755986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).