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

C17H28O9 — CID 123724883

IUPAC(3,4-diacetyloxy-5-hydroxy-6-pentoxyoxan-2-yl)methyl acetate
SMILESCCCCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1O
InChIInChI=1S/C17H28O9/c1-5-6-7-8-22-17-14(21)16(25-12(4)20)15(24-11(3)19)13(26-17)9-23-10(2)18/h13-17,21H,5-9H2,1-4H3
InChIKeyHLHDUDKFXMKGQS-UHFFFAOYSA-N
MW376.40 g/mol
LogP0.71
Rot. Bonds9

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

(3,4-diacetyloxy-5-hydroxy-6-pentoxyoxan-2-yl)methyl acetate (PubChem CID 123724883) has the molecular formula C17H28O9 and a molecular weight of 376.40 g/mol. Its IUPAC name is (3,4-diacetyloxy-5-hydroxy-6-pentoxyoxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4-diacetyloxy-5-hydroxy-6-pentoxyoxan-2-yl)methyl acetate
PubChem CID123724883
Molecular FormulaC17H28O9
Molecular Weight376.40 g/mol
Exact Mass376.17
IUPAC Name(3,4-diacetyloxy-5-hydroxy-6-pentoxyoxan-2-yl)methyl acetate
SMILESCCCCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1O
InChIInChI=1S/C17H28O9/c1-5-6-7-8-22-17-14(21)16(25-12(4)20)15(24-11(3)19)13(26-17)9-23-10(2)18/h13-17,21H,5-9H2,1-4H3
InChIKeyHLHDUDKFXMKGQS-UHFFFAOYSA-N
XLogP0.71
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R,6S)-4-acetyloxy-5-hydroxy-6-octoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 122372322
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 11060024
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 11081031
[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl acetate
CID 101206625
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-butoxyoxan-2-yl]methyl acetate
CID 10024165
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate
CID 7155077
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 124722706
[(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-diheptoxy-6-methoxyoxan-2-yl]methyl acetate
CID 91723132
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 11100057
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-aminopentoxy)oxan-2-yl]methyl acetate
CID 101189145
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-bromobutoxy)oxan-2-yl]methyl acetate
CID 146629301
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-trimethylsilylbutoxy)oxan-2-yl]methyl acetate
CID 10552566

Frequently Asked Questions

What is the IUPAC name of (3,4-diacetyloxy-5-hydroxy-6-pentoxyoxan-2-yl)methyl acetate?
The IUPAC name of (3,4-diacetyloxy-5-hydroxy-6-pentoxyoxan-2-yl)methyl acetate (CID 123724883) is (3,4-diacetyloxy-5-hydroxy-6-pentoxyoxan-2-yl)methyl acetate.
What is the SMILES notation for (3,4-diacetyloxy-5-hydroxy-6-pentoxyoxan-2-yl)methyl acetate?
The canonical SMILES for (3,4-diacetyloxy-5-hydroxy-6-pentoxyoxan-2-yl)methyl acetate is CCCCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1O.
What is the InChIKey of (3,4-diacetyloxy-5-hydroxy-6-pentoxyoxan-2-yl)methyl acetate?
The InChIKey is HLHDUDKFXMKGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O9/c1-5-6-7-8-22-17-14(21)16(25-12(4)20)15(24-11(3)19)13(26-17)9-23-10(2)18/h13-17,21H,5-9H2,1-4H3.
What are the key properties of (3,4-diacetyloxy-5-hydroxy-6-pentoxyoxan-2-yl)methyl acetate?
(3,4-diacetyloxy-5-hydroxy-6-pentoxyoxan-2-yl)methyl acetate has a molecular weight of 376.40 g/mol, XLogP of 0.71, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diacetyloxy-5-hydroxy-6-pentoxyoxan-2-yl)methyl acetate is sourced from PubChem (CID 123724883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).