[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(2-methylprop-1-enyl)oxan-2-yl]methyl acetate

C18H26O9 — CID 102309674

IUPAC[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(2-methylprop-1-enyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C=C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H26O9/c1-9(2)7-14-16(24-11(4)20)18(26-13(6)22)17(25-12(5)21)15(27-14)8-23-10(3)19/h7,14-18H,8H2,1-6H3/t14-,15-,16-,17-,18-/m1/s1
InChIKeyILRNLKFLQNWSLF-DUQPFJRNSA-N
MW386.40 g/mol
LogP1.08
Rot. Bonds6

About [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(2-methylprop-1-enyl)oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(2-methylprop-1-enyl)oxan-2-yl]methyl acetate (PubChem CID 102309674) has the molecular formula C18H26O9 and a molecular weight of 386.40 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(2-methylprop-1-enyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(2-methylprop-1-enyl)oxan-2-yl]methyl acetate
PubChem CID102309674
Molecular FormulaC18H26O9
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC Name[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(2-methylprop-1-enyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C=C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H26O9/c1-9(2)7-14-16(24-11(4)20)18(26-13(6)22)17(25-12(5)21)15(27-14)8-23-10(3)19/h7,14-18H,8H2,1-6H3/t14-,15-,16-,17-,18-/m1/s1
InChIKeyILRNLKFLQNWSLF-DUQPFJRNSA-N
XLogP1.08
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(2-methylprop-1-enyl)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S)-6-oxo-2-[(1S,2R,3S)-1,2,3-triacetyloxyheptyl]-2,3-dihydropyran-3-yl] acetate
CID 10387847
[(1S,4R,5S,6R)-5,6-diacetyloxy-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl acetate
CID 12565144
2-[(2R,4S,5R,6S)-4,5-diacetyloxy-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]oxan-2-yl]ethyl acetate
CID 90672272
(3,4,5-Triacetyloxy-6-ethenyloxan-2-yl)methyl acetate
CID 14212696
[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(E)-prop-1-enyl]oxan-2-yl]methyl acetate
CID 10883206
[(2R,3S,4S,5R,6R)-2,3,4,5,6-pentaacetyloxyoct-7-enyl] acetate
CID 11655536
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diiodoprop-1-enyl)oxan-2-yl]methyl acetate
CID 91413044
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propa-1,2-dienyloxan-2-yl]methyl acetate
CID 91523983
methyl (E)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate
CID 134837926
[(6R,6aS,8R,9R,10aS,10bR)-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxin-6-yl] acetate
CID 135013877
methyl (E)-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]but-2-enoate
CID 135076419
1,4,5,6,7,8-hexa-O-acetyl-2,3-dideoxy-2-c-methylidene-d-gluco-octitol
CID 138115719

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(2-methylprop-1-enyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(2-methylprop-1-enyl)oxan-2-yl]methyl acetate (CID 102309674) is [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(2-methylprop-1-enyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(2-methylprop-1-enyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(2-methylprop-1-enyl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](C=C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(2-methylprop-1-enyl)oxan-2-yl]methyl acetate?
The InChIKey is ILRNLKFLQNWSLF-DUQPFJRNSA-N. The full InChI is InChI=1S/C18H26O9/c1-9(2)7-14-16(24-11(4)20)18(26-13(6)22)17(25-12(5)21)15(27-14)8-23-10(3)19/h7,14-18H,8H2,1-6H3/t14-,15-,16-,17-,18-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(2-methylprop-1-enyl)oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(2-methylprop-1-enyl)oxan-2-yl]methyl acetate has a molecular weight of 386.40 g/mol, XLogP of 1.08, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(2-methylprop-1-enyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 102309674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).