(1,6-dihydroxy-4,5-dimethoxyhexan-3-yl) acetate

C10H20O6 — CID 168951553

IUPAC(1,6-dihydroxy-4,5-dimethoxyhexan-3-yl) acetate
SMILESCOC(CO)C(OC)C(CCO)OC(C)=O
InChIInChI=1S/C10H20O6/c1-7(13)16-8(4-5-11)10(15-3)9(6-12)14-2/h8-12H,4-6H2,1-3H3
InChIKeyBXDBPSWOADGBSK-UHFFFAOYSA-N
MW236.26 g/mol
LogP-0.68
Rot. Bonds8

About (1,6-dihydroxy-4,5-dimethoxyhexan-3-yl) acetate

(1,6-dihydroxy-4,5-dimethoxyhexan-3-yl) acetate (PubChem CID 168951553) has the molecular formula C10H20O6 and a molecular weight of 236.26 g/mol. Its IUPAC name is (1,6-dihydroxy-4,5-dimethoxyhexan-3-yl) acetate.

Molecular Properties

Compound Name(1,6-dihydroxy-4,5-dimethoxyhexan-3-yl) acetate
PubChem CID168951553
Molecular FormulaC10H20O6
Molecular Weight236.26 g/mol
Exact Mass236.13
IUPAC Name(1,6-dihydroxy-4,5-dimethoxyhexan-3-yl) acetate
SMILESCOC(CO)C(OC)C(CCO)OC(C)=O
InChIInChI=1S/C10H20O6/c1-7(13)16-8(4-5-11)10(15-3)9(6-12)14-2/h8-12H,4-6H2,1-3H3
InChIKeyBXDBPSWOADGBSK-UHFFFAOYSA-N
XLogP-0.68
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4,5-diacetyloxy-1-amino-6-hydroxyhexan-3-yl) acetate
CID 123368932
(1-hydroxy-3-methylbutan-2-yl) acetate
CID 154094569
(5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate
CID 538776
(2,4-diacetyloxy-3,5-dimethoxypentyl) acetate
CID 539466
[(2S,3R,4S)-2,5-diacetyloxy-5-deuterio-3,4-dimethoxypentyl] acetate
CID 15608108
(3,4,5-triacetyloxy-6-hydroxyhexan-2-yl) acetate
CID 89196523
2,3,4-trimethoxyhexane-1,5-diol
CID 71440340
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(2R,3S,4R,5S)-3-acetyloxy-1,4,5,6-tetrahydroxyhexan-2-yl] acetate
CID 102116238
(2S,3R)-2,3-dimethoxybutane-1,4-diol
CID 119097957
5-hydroxy-2,3,4-trimethoxypentanal
CID 14194048
[(2R,3R,4R)-4,5-dihydroxy-2,3-dimethoxypentyl] acetate
CID 18642153

Frequently Asked Questions

What is the IUPAC name of (1,6-dihydroxy-4,5-dimethoxyhexan-3-yl) acetate?
The IUPAC name of (1,6-dihydroxy-4,5-dimethoxyhexan-3-yl) acetate (CID 168951553) is (1,6-dihydroxy-4,5-dimethoxyhexan-3-yl) acetate.
What is the SMILES notation for (1,6-dihydroxy-4,5-dimethoxyhexan-3-yl) acetate?
The canonical SMILES for (1,6-dihydroxy-4,5-dimethoxyhexan-3-yl) acetate is COC(CO)C(OC)C(CCO)OC(C)=O.
What is the InChIKey of (1,6-dihydroxy-4,5-dimethoxyhexan-3-yl) acetate?
The InChIKey is BXDBPSWOADGBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O6/c1-7(13)16-8(4-5-11)10(15-3)9(6-12)14-2/h8-12H,4-6H2,1-3H3.
What are the key properties of (1,6-dihydroxy-4,5-dimethoxyhexan-3-yl) acetate?
(1,6-dihydroxy-4,5-dimethoxyhexan-3-yl) acetate has a molecular weight of 236.26 g/mol, XLogP of -0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6-dihydroxy-4,5-dimethoxyhexan-3-yl) acetate is sourced from PubChem (CID 168951553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).