2,3,4,5,6,7,8-heptaacetyloxyoctyl acetate

C24H34O16 — CID 541264

IUPAC2,3,4,5,6,7,8-heptaacetyloxyoctyl acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C24H34O16/c1-11(25)33-9-19(35-13(3)27)21(37-15(5)29)23(39-17(7)31)24(40-18(8)32)22(38-16(6)30)20(36-14(4)28)10-34-12(2)26/h19-24H,9-10H2,1-8H3
InChIKeyQJFMZJKGMNLZHZ-UHFFFAOYSA-N
MW578.52 g/mol
LogP-0.30
Rot. Bonds15

About 2,3,4,5,6,7,8-heptaacetyloxyoctyl acetate

2,3,4,5,6,7,8-heptaacetyloxyoctyl acetate (PubChem CID 541264) has the molecular formula C24H34O16 and a molecular weight of 578.52 g/mol. Its IUPAC name is 2,3,4,5,6,7,8-heptaacetyloxyoctyl acetate.

Molecular Properties

Compound Name2,3,4,5,6,7,8-heptaacetyloxyoctyl acetate
PubChem CID541264
Molecular FormulaC24H34O16
Molecular Weight578.52 g/mol
Exact Mass578.18
IUPAC Name2,3,4,5,6,7,8-heptaacetyloxyoctyl acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C24H34O16/c1-11(25)33-9-19(35-13(3)27)21(37-15(5)29)23(39-17(7)31)24(40-18(8)32)22(38-16(6)30)20(36-14(4)28)10-34-12(2)26/h19-24H,9-10H2,1-8H3
InChIKeyQJFMZJKGMNLZHZ-UHFFFAOYSA-N
XLogP-0.30
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.52
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

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1,2,3,4,5,6-Hexa-O-acetylhexitol
CID 23613
Mannitol, 1,3,4-tri-O-methyl-, triacetate, D-
CID 22848810
[(8R,19S,20R,23S,24R)-26-[(2R)-2,3-dihydroxypropoxy]-19,20,23,24-tetrahydroxyhexacosan-8-yl] acetate
CID 132967543
1,2,5-Tri-O-acetyl-3,4,6-tri-O-methylhexitol
CID 539455
1,4,5,6-Tetra-o-acetyl-2,3-di-o-methyl-glucitol
CID 15608020
6-Deoxysorbitol pentaacetate
CID 539115
Mycalol
CID 122223118
[(2S,3R,4S,5S)-5-acetyloxy-2,3,4,6-tetramethoxyhexyl] acetate
CID 162943607
[(2R,3S,4R,5R)-5,6-diacetyloxy-2,3,4-trimethoxyhexyl] acetate
CID 162945052

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,7,8-heptaacetyloxyoctyl acetate?
The IUPAC name of 2,3,4,5,6,7,8-heptaacetyloxyoctyl acetate (CID 541264) is 2,3,4,5,6,7,8-heptaacetyloxyoctyl acetate.
What is the SMILES notation for 2,3,4,5,6,7,8-heptaacetyloxyoctyl acetate?
The canonical SMILES for 2,3,4,5,6,7,8-heptaacetyloxyoctyl acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O.
What is the InChIKey of 2,3,4,5,6,7,8-heptaacetyloxyoctyl acetate?
The InChIKey is QJFMZJKGMNLZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O16/c1-11(25)33-9-19(35-13(3)27)21(37-15(5)29)23(39-17(7)31)24(40-18(8)32)22(38-16(6)30)20(36-14(4)28)10-34-12(2)26/h19-24H,9-10H2,1-8H3.
What are the key properties of 2,3,4,5,6,7,8-heptaacetyloxyoctyl acetate?
2,3,4,5,6,7,8-heptaacetyloxyoctyl acetate has a molecular weight of 578.52 g/mol, XLogP of -0.30, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,7,8-heptaacetyloxyoctyl acetate is sourced from PubChem (CID 541264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).