1-O-(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) 4-O-(2,3,4,5,6-pentahydroxy-1-propanoyloxyhexyl) butanedioate

C21H36O18 — CID 129046480

IUPAC1-O-(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) 4-O-(2,3,4,5,6-pentahydroxy-1-propanoyloxyhexyl) butanedioate
SMILESCCC(=O)OC(OC(=O)CCC(=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/C21H36O18/c1-3-11(27)37-21(19(35)17(33)15(31)10(26)7-23)39-13(29)5-4-12(28)38-20(36-8(2)24)18(34)16(32)14(30)9(25)6-22/h9-10,14-23,25-26,30-35H,3-7H2,1-2H3
InChIKeyQDCAFANFPVPKDQ-UHFFFAOYSA-N
MW576.50 g/mol
LogP-6.11
Rot. Bonds18

About 1-O-(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) 4-O-(2,3,4,5,6-pentahydroxy-1-propanoyloxyhexyl) butanedioate

1-O-(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) 4-O-(2,3,4,5,6-pentahydroxy-1-propanoyloxyhexyl) butanedioate (PubChem CID 129046480) has the molecular formula C21H36O18 and a molecular weight of 576.50 g/mol. Its IUPAC name is 1-O-(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) 4-O-(2,3,4,5,6-pentahydroxy-1-propanoyloxyhexyl) butanedioate.

Molecular Properties

Compound Name1-O-(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) 4-O-(2,3,4,5,6-pentahydroxy-1-propanoyloxyhexyl) butanedioate
PubChem CID129046480
Molecular FormulaC21H36O18
Molecular Weight576.50 g/mol
Exact Mass576.19
IUPAC Name1-O-(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) 4-O-(2,3,4,5,6-pentahydroxy-1-propanoyloxyhexyl) butanedioate
SMILESCCC(=O)OC(OC(=O)CCC(=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/C21H36O18/c1-3-11(27)37-21(19(35)17(33)15(31)10(26)7-23)39-13(29)5-4-12(28)38-20(36-8(2)24)18(34)16(32)14(30)9(25)6-22/h9-10,14-23,25-26,30-35H,3-7H2,1-2H3
InChIKeyQDCAFANFPVPKDQ-UHFFFAOYSA-N
XLogP-6.11
TPSA307.50 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500576.50
LogP ≤ 5-6.11
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-O-(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) 4-O-(2,3,4,5,6-pentahydroxy-1-propanoyloxyhexyl) butanedioate with MolForge

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Related Compounds

bis(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) propanedioate
CID 129023679
[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] propanoate
CID 87698863
[(2R,3S,4S,5S)-1,2,5,6-tetrahydroxy-4-propanoyloxyhexan-3-yl] propanoate
CID 102116279
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propanoyloxyhexyl] propanoate
CID 54349209
(2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoic acid
CID 25051954
(2-aminoacetyl) propanoate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 176891819
ethyl (2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoate
CID 118665846
(5S,6R,7R)-4,5,6,7,8,9-hexahydroxynonan-2-one
CID 163728512
[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate
CID 87698385
(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

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) 4-O-(2,3,4,5,6-pentahydroxy-1-propanoyloxyhexyl) butanedioate?
The IUPAC name of 1-O-(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) 4-O-(2,3,4,5,6-pentahydroxy-1-propanoyloxyhexyl) butanedioate (CID 129046480) is 1-O-(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) 4-O-(2,3,4,5,6-pentahydroxy-1-propanoyloxyhexyl) butanedioate.
What is the SMILES notation for 1-O-(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) 4-O-(2,3,4,5,6-pentahydroxy-1-propanoyloxyhexyl) butanedioate?
The canonical SMILES for 1-O-(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) 4-O-(2,3,4,5,6-pentahydroxy-1-propanoyloxyhexyl) butanedioate is CCC(=O)OC(OC(=O)CCC(=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 1-O-(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) 4-O-(2,3,4,5,6-pentahydroxy-1-propanoyloxyhexyl) butanedioate?
The InChIKey is QDCAFANFPVPKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O18/c1-3-11(27)37-21(19(35)17(33)15(31)10(26)7-23)39-13(29)5-4-12(28)38-20(36-8(2)24)18(34)16(32)14(30)9(25)6-22/h9-10,14-23,25-26,30-35H,3-7H2,1-2H3.
What are the key properties of 1-O-(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) 4-O-(2,3,4,5,6-pentahydroxy-1-propanoyloxyhexyl) butanedioate?
1-O-(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) 4-O-(2,3,4,5,6-pentahydroxy-1-propanoyloxyhexyl) butanedioate has a molecular weight of 576.50 g/mol, XLogP of -6.11, 18 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) 4-O-(2,3,4,5,6-pentahydroxy-1-propanoyloxyhexyl) butanedioate is sourced from PubChem (CID 129046480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).