[(3S,4R,5R,6S)-2,3-diacetyloxy-5-methyl-6-propa-1,2-dienyloxan-4-yl] acetate

C15H20O7 — CID 88673315

IUPAC[(3S,4R,5R,6S)-2,3-diacetyloxy-5-methyl-6-propa-1,2-dienyloxan-4-yl] acetate
SMILESC=C=C[C@@H]1OC(OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C15H20O7/c1-6-7-12-8(2)13(19-9(3)16)14(20-10(4)17)15(22-12)21-11(5)18/h7-8,12-15H,1H2,2-5H3/t8-,12+,13-,14+,15?/m1/s1
InChIKeyQLTDQIMQGXAMGL-YWQFRQEXSA-N
MW312.32 g/mol
LogP1.12
Rot. Bonds4

About [(3S,4R,5R,6S)-2,3-diacetyloxy-5-methyl-6-propa-1,2-dienyloxan-4-yl] acetate

[(3S,4R,5R,6S)-2,3-diacetyloxy-5-methyl-6-propa-1,2-dienyloxan-4-yl] acetate (PubChem CID 88673315) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is [(3S,4R,5R,6S)-2,3-diacetyloxy-5-methyl-6-propa-1,2-dienyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R,6S)-2,3-diacetyloxy-5-methyl-6-propa-1,2-dienyloxan-4-yl] acetate
PubChem CID88673315
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Name[(3S,4R,5R,6S)-2,3-diacetyloxy-5-methyl-6-propa-1,2-dienyloxan-4-yl] acetate
SMILESC=C=C[C@@H]1OC(OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C15H20O7/c1-6-7-12-8(2)13(19-9(3)16)14(20-10(4)17)15(22-12)21-11(5)18/h7-8,12-15H,1H2,2-5H3/t8-,12+,13-,14+,15?/m1/s1
InChIKeyQLTDQIMQGXAMGL-YWQFRQEXSA-N
XLogP1.12
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,4R,5R,6S)-2,3-diacetyloxy-5-methyl-6-propa-1,2-dienyloxan-4-yl] acetate with MolForge

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Related Compounds

[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
[(2S,3R,4R)-4,5,6-triacetyloxy-2-prop-1-enyloxan-3-yl] acetate
CID 70951761
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(5S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 126692010
[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(2S,3S,5R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70923261
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70005151
(3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid
CID 71189239
[(3S,5S,6S)-2-acetyloxy-4,5,6-trimethyloxan-3-yl] acetate
CID 71182491

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6S)-2,3-diacetyloxy-5-methyl-6-propa-1,2-dienyloxan-4-yl] acetate?
The IUPAC name of [(3S,4R,5R,6S)-2,3-diacetyloxy-5-methyl-6-propa-1,2-dienyloxan-4-yl] acetate (CID 88673315) is [(3S,4R,5R,6S)-2,3-diacetyloxy-5-methyl-6-propa-1,2-dienyloxan-4-yl] acetate.
What is the SMILES notation for [(3S,4R,5R,6S)-2,3-diacetyloxy-5-methyl-6-propa-1,2-dienyloxan-4-yl] acetate?
The canonical SMILES for [(3S,4R,5R,6S)-2,3-diacetyloxy-5-methyl-6-propa-1,2-dienyloxan-4-yl] acetate is C=C=C[C@@H]1OC(OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(3S,4R,5R,6S)-2,3-diacetyloxy-5-methyl-6-propa-1,2-dienyloxan-4-yl] acetate?
The InChIKey is QLTDQIMQGXAMGL-YWQFRQEXSA-N. The full InChI is InChI=1S/C15H20O7/c1-6-7-12-8(2)13(19-9(3)16)14(20-10(4)17)15(22-12)21-11(5)18/h7-8,12-15H,1H2,2-5H3/t8-,12+,13-,14+,15?/m1/s1.
What are the key properties of [(3S,4R,5R,6S)-2,3-diacetyloxy-5-methyl-6-propa-1,2-dienyloxan-4-yl] acetate?
[(3S,4R,5R,6S)-2,3-diacetyloxy-5-methyl-6-propa-1,2-dienyloxan-4-yl] acetate has a molecular weight of 312.32 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6S)-2,3-diacetyloxy-5-methyl-6-propa-1,2-dienyloxan-4-yl] acetate is sourced from PubChem (CID 88673315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).