(3,4-dihydroxy-6-propyloxan-2-yl)methyl acetate

C11H20O5 — CID 166756181

IUPAC(3,4-dihydroxy-6-propyloxan-2-yl)methyl acetate
SMILESCCCC1CC(O)C(O)C(COC(C)=O)O1
InChIInChI=1S/C11H20O5/c1-3-4-8-5-9(13)11(14)10(16-8)6-15-7(2)12/h8-11,13-14H,3-6H2,1-2H3
InChIKeyKSABMJXHUOWRQY-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.23
Rot. Bonds4

About (3,4-dihydroxy-6-propyloxan-2-yl)methyl acetate

(3,4-dihydroxy-6-propyloxan-2-yl)methyl acetate (PubChem CID 166756181) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is (3,4-dihydroxy-6-propyloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4-dihydroxy-6-propyloxan-2-yl)methyl acetate
PubChem CID166756181
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name(3,4-dihydroxy-6-propyloxan-2-yl)methyl acetate
SMILESCCCC1CC(O)C(O)C(COC(C)=O)O1
InChIInChI=1S/C11H20O5/c1-3-4-8-5-9(13)11(14)10(16-8)6-15-7(2)12/h8-11,13-14H,3-6H2,1-2H3
InChIKeyKSABMJXHUOWRQY-UHFFFAOYSA-N
XLogP0.23
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3R,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 70946424
[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 2-propylpentanoate
CID 123554699
[(2S,5R,6R)-4,5-dihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 146385304
[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 21336535
[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 130353302
(4-hydroxyoxetan-2-yl)methyl acetate
CID 67977653
[(2S)-4-hydroxyoxetan-2-yl]methyl acetate
CID 67977655
[(2R,3R,4S,5R,6S)-5-butoxy-3,6-dihydroxy-4-methoxyoxan-2-yl]methyl acetate
CID 141343493
[(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 118473583
[(6R)-4,5-diacetyloxy-3,6-dihydroxyoxan-2-yl]methyl acetate
CID 155096088
[(3S,6R)-4-acetyloxy-6-bromo-3-hydroxyoxan-2-yl]methyl acetate
CID 143328250
[(2R,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 15742207

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxy-6-propyloxan-2-yl)methyl acetate?
The IUPAC name of (3,4-dihydroxy-6-propyloxan-2-yl)methyl acetate (CID 166756181) is (3,4-dihydroxy-6-propyloxan-2-yl)methyl acetate.
What is the SMILES notation for (3,4-dihydroxy-6-propyloxan-2-yl)methyl acetate?
The canonical SMILES for (3,4-dihydroxy-6-propyloxan-2-yl)methyl acetate is CCCC1CC(O)C(O)C(COC(C)=O)O1.
What is the InChIKey of (3,4-dihydroxy-6-propyloxan-2-yl)methyl acetate?
The InChIKey is KSABMJXHUOWRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5/c1-3-4-8-5-9(13)11(14)10(16-8)6-15-7(2)12/h8-11,13-14H,3-6H2,1-2H3.
What are the key properties of (3,4-dihydroxy-6-propyloxan-2-yl)methyl acetate?
(3,4-dihydroxy-6-propyloxan-2-yl)methyl acetate has a molecular weight of 232.28 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxy-6-propyloxan-2-yl)methyl acetate is sourced from PubChem (CID 166756181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).