(4,5-diacetyloxy-6-methoxy-3-prop-2-enyloxan-2-yl)methyl acetate

C16H24O8 — CID 72962004

IUPAC(4,5-diacetyloxy-6-methoxy-3-prop-2-enyloxan-2-yl)methyl acetate
SMILESC=CCC1C(COC(C)=O)OC(OC)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H24O8/c1-6-7-12-13(8-21-9(2)17)24-16(20-5)15(23-11(4)19)14(12)22-10(3)18/h6,12-16H,1,7-8H2,2-5H3
InChIKeyHSFVGUWBWYEOKM-UHFFFAOYSA-N
MW344.36 g/mol
LogP0.98
Rot. Bonds7

About (4,5-diacetyloxy-6-methoxy-3-prop-2-enyloxan-2-yl)methyl acetate

(4,5-diacetyloxy-6-methoxy-3-prop-2-enyloxan-2-yl)methyl acetate (PubChem CID 72962004) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is (4,5-diacetyloxy-6-methoxy-3-prop-2-enyloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(4,5-diacetyloxy-6-methoxy-3-prop-2-enyloxan-2-yl)methyl acetate
PubChem CID72962004
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name(4,5-diacetyloxy-6-methoxy-3-prop-2-enyloxan-2-yl)methyl acetate
SMILESC=CCC1C(COC(C)=O)OC(OC)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H24O8/c1-6-7-12-13(8-21-9(2)17)24-16(20-5)15(23-11(4)19)14(12)22-10(3)18/h6,12-16H,1,7-8H2,2-5H3
InChIKeyHSFVGUWBWYEOKM-UHFFFAOYSA-N
XLogP0.98
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4-Penten-1-yl 2,3,4,6-tetra-O-acetyl-b-D-glucopyranoside
CID 10409646
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate
CID 68792360
[(2R,3S,4S,5R,6S)-3,5,6-triacetyloxy-2-ethenyl-4-methoxyoxan-2-yl]methyl acetate
CID 69943628
Citronellol, Gly, TFA
CID 91749415
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-3-prop-2-enyloxan-2-yl]methyl acetate
CID 11439341
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate
CID 11824476
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1E)-3-methylbuta-1,3-dienoxy]oxan-2-yl]methyl acetate
CID 14286908
(3,5,6-Triacetyloxy-2-ethenyl-4-methoxyoxan-2-yl)methyl acetate
CID 18755986
[(2R)-2-acetyloxy-2-[(2R,3S,4R)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]ethyl] acetate
CID 101999616
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]ethyl] acetate
CID 101999617
[(2R)-2-acetyloxy-2-[(2R,3S,4S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]ethyl] acetate
CID 134936568
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate
CID 134937283

Frequently Asked Questions

What is the IUPAC name of (4,5-diacetyloxy-6-methoxy-3-prop-2-enyloxan-2-yl)methyl acetate?
The IUPAC name of (4,5-diacetyloxy-6-methoxy-3-prop-2-enyloxan-2-yl)methyl acetate (CID 72962004) is (4,5-diacetyloxy-6-methoxy-3-prop-2-enyloxan-2-yl)methyl acetate.
What is the SMILES notation for (4,5-diacetyloxy-6-methoxy-3-prop-2-enyloxan-2-yl)methyl acetate?
The canonical SMILES for (4,5-diacetyloxy-6-methoxy-3-prop-2-enyloxan-2-yl)methyl acetate is C=CCC1C(COC(C)=O)OC(OC)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (4,5-diacetyloxy-6-methoxy-3-prop-2-enyloxan-2-yl)methyl acetate?
The InChIKey is HSFVGUWBWYEOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O8/c1-6-7-12-13(8-21-9(2)17)24-16(20-5)15(23-11(4)19)14(12)22-10(3)18/h6,12-16H,1,7-8H2,2-5H3.
What are the key properties of (4,5-diacetyloxy-6-methoxy-3-prop-2-enyloxan-2-yl)methyl acetate?
(4,5-diacetyloxy-6-methoxy-3-prop-2-enyloxan-2-yl)methyl acetate has a molecular weight of 344.36 g/mol, XLogP of 0.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-diacetyloxy-6-methoxy-3-prop-2-enyloxan-2-yl)methyl acetate is sourced from PubChem (CID 72962004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).