(4,5-diacetyloxy-3-hydroxy-6-penta-2,3-dienoxyoxan-2-yl)methyl acetate

C17H24O9 — CID 134185984

IUPAC(4,5-diacetyloxy-3-hydroxy-6-penta-2,3-dienoxyoxan-2-yl)methyl acetate
SMILESCC=C=CCOC1OC(COC(C)=O)C(O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H24O9/c1-5-6-7-8-22-17-16(25-12(4)20)15(24-11(3)19)14(21)13(26-17)9-23-10(2)18/h5,7,13-17,21H,8-9H2,1-4H3
InChIKeyBIZPILLPYIAKEY-UHFFFAOYSA-N
MW372.37 g/mol
LogP0.25
Rot. Bonds7

About (4,5-diacetyloxy-3-hydroxy-6-penta-2,3-dienoxyoxan-2-yl)methyl acetate

(4,5-diacetyloxy-3-hydroxy-6-penta-2,3-dienoxyoxan-2-yl)methyl acetate (PubChem CID 134185984) has the molecular formula C17H24O9 and a molecular weight of 372.37 g/mol. Its IUPAC name is (4,5-diacetyloxy-3-hydroxy-6-penta-2,3-dienoxyoxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(4,5-diacetyloxy-3-hydroxy-6-penta-2,3-dienoxyoxan-2-yl)methyl acetate
PubChem CID134185984
Molecular FormulaC17H24O9
Molecular Weight372.37 g/mol
Exact Mass372.14
IUPAC Name(4,5-diacetyloxy-3-hydroxy-6-penta-2,3-dienoxyoxan-2-yl)methyl acetate
SMILESCC=C=CCOC1OC(COC(C)=O)C(O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H24O9/c1-5-6-7-8-22-17-16(25-12(4)20)15(24-11(3)19)14(21)13(26-17)9-23-10(2)18/h5,7,13-17,21H,8-9H2,1-4H3
InChIKeyBIZPILLPYIAKEY-UHFFFAOYSA-N
XLogP0.25
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4,5-diacetyloxy-3-hydroxy-6-prop-2-ynoxyoxan-2-yl)methyl acetate
CID 134186031
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 11045418
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enoxy]oxan-2-yl]methyl acetate
CID 11814637
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 11100057
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 7077020
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 72713221
[(6R)-4,5-diacetyloxy-3,6-dihydroxyoxan-2-yl]methyl acetate
CID 155096088
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 16739319
[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 102086986
[(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate
CID 91858455
[(3R,4S,6R)-3,4,5-triacetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate
CID 70846151
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 14313006

Frequently Asked Questions

What is the IUPAC name of (4,5-diacetyloxy-3-hydroxy-6-penta-2,3-dienoxyoxan-2-yl)methyl acetate?
The IUPAC name of (4,5-diacetyloxy-3-hydroxy-6-penta-2,3-dienoxyoxan-2-yl)methyl acetate (CID 134185984) is (4,5-diacetyloxy-3-hydroxy-6-penta-2,3-dienoxyoxan-2-yl)methyl acetate.
What is the SMILES notation for (4,5-diacetyloxy-3-hydroxy-6-penta-2,3-dienoxyoxan-2-yl)methyl acetate?
The canonical SMILES for (4,5-diacetyloxy-3-hydroxy-6-penta-2,3-dienoxyoxan-2-yl)methyl acetate is CC=C=CCOC1OC(COC(C)=O)C(O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (4,5-diacetyloxy-3-hydroxy-6-penta-2,3-dienoxyoxan-2-yl)methyl acetate?
The InChIKey is BIZPILLPYIAKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O9/c1-5-6-7-8-22-17-16(25-12(4)20)15(24-11(3)19)14(21)13(26-17)9-23-10(2)18/h5,7,13-17,21H,8-9H2,1-4H3.
What are the key properties of (4,5-diacetyloxy-3-hydroxy-6-penta-2,3-dienoxyoxan-2-yl)methyl acetate?
(4,5-diacetyloxy-3-hydroxy-6-penta-2,3-dienoxyoxan-2-yl)methyl acetate has a molecular weight of 372.37 g/mol, XLogP of 0.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-diacetyloxy-3-hydroxy-6-penta-2,3-dienoxyoxan-2-yl)methyl acetate is sourced from PubChem (CID 134185984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).