bis(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) propanedioate

C19H32O18 — CID 129023679

IUPACbis(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) propanedioate
SMILESCC(=O)OC(OC(=O)CC(=O)OC(OC(C)=O)C(O)C(O)C(O)C(O)CO)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C19H32O18/c1-6(22)34-18(16(32)14(30)12(28)8(24)4-20)36-10(26)3-11(27)37-19(35-7(2)23)17(33)15(31)13(29)9(25)5-21/h8-9,12-21,24-25,28-33H,3-5H2,1-2H3
InChIKeyHNYCGZRMUURLFO-UHFFFAOYSA-N
MW548.45 g/mol
LogP-6.89
Rot. Bonds16

About bis(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) propanedioate

bis(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) propanedioate (PubChem CID 129023679) has the molecular formula C19H32O18 and a molecular weight of 548.45 g/mol. Its IUPAC name is bis(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) propanedioate.

Molecular Properties

Compound Namebis(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) propanedioate
PubChem CID129023679
Molecular FormulaC19H32O18
Molecular Weight548.45 g/mol
Exact Mass548.16
IUPAC Namebis(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) propanedioate
SMILESCC(=O)OC(OC(=O)CC(=O)OC(OC(C)=O)C(O)C(O)C(O)C(O)CO)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C19H32O18/c1-6(22)34-18(16(32)14(30)12(28)8(24)4-20)36-10(26)3-11(27)37-19(35-7(2)23)17(33)15(31)13(29)9(25)5-21/h8-9,12-21,24-25,28-33H,3-5H2,1-2H3
InChIKeyHNYCGZRMUURLFO-UHFFFAOYSA-N
XLogP-6.89
TPSA307.50 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500548.45
LogP ≤ 5-6.89
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-O-(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) 4-O-(2,3,4,5,6-pentahydroxy-1-propanoyloxyhexyl) butanedioate
CID 129046480
(2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoic acid
CID 25051954
(5S,6R,7R)-4,5,6,7,8,9-hexahydroxynonan-2-one
CID 163728512
(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate
CID 19078074
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(2-acetyloxy-3-hydroxypropyl) acetate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 87468403
[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate
CID 54465409
[(2R,3S,4R,5S)-3-acetyloxy-1,4,5,6-tetrahydroxyhexan-2-yl] acetate
CID 102116238
ethyl (2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoate
CID 118665846
3,4,5,6,7,8-hexahydroxyoctan-2-one
CID 88547731
[(2S,3R,4R,5R)-3-acetyloxy-2,4,5,6-tetrahydroxyhexyl] acetate
CID 102116227
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282

Frequently Asked Questions

What is the IUPAC name of bis(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) propanedioate?
The IUPAC name of bis(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) propanedioate (CID 129023679) is bis(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) propanedioate.
What is the SMILES notation for bis(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) propanedioate?
The canonical SMILES for bis(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) propanedioate is CC(=O)OC(OC(=O)CC(=O)OC(OC(C)=O)C(O)C(O)C(O)C(O)CO)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of bis(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) propanedioate?
The InChIKey is HNYCGZRMUURLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O18/c1-6(22)34-18(16(32)14(30)12(28)8(24)4-20)36-10(26)3-11(27)37-19(35-7(2)23)17(33)15(31)13(29)9(25)5-21/h8-9,12-21,24-25,28-33H,3-5H2,1-2H3.
What are the key properties of bis(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) propanedioate?
bis(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) propanedioate has a molecular weight of 548.45 g/mol, XLogP of -6.89, 16 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) propanedioate is sourced from PubChem (CID 129023679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).