[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate

C24H34O16 — CID 10907981

IUPAC[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](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/t19-,20-,21-,22+,23+,24-/m0/s1
InChIKeyQJFMZJKGMNLZHZ-NOGMDXJMSA-N
MW578.52 g/mol
LogP-0.30
Rot. Bonds15

About [(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate

[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate (PubChem CID 10907981) has the molecular formula C24H34O16 and a molecular weight of 578.52 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
PubChem CID10907981
Molecular FormulaC24H34O16
Molecular Weight578.52 g/mol
Exact Mass578.18
IUPAC Name[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](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/t19-,20-,21-,22+,23+,24-/m0/s1
InChIKeyQJFMZJKGMNLZHZ-NOGMDXJMSA-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

[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate
CID 22212780
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)hexyl] acetate
CID 89305174
[(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate
CID 87557308
[(2S,3R,4R,5R)-2-acetamido-3,4,5,6-tetraacetyloxyhexyl] acetate
CID 14535598
[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate
CID 132966946

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate?
The IUPAC name of [(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate (CID 10907981) is [(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate.
What is the SMILES notation for [(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate?
The canonical SMILES for [(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate is CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate?
The InChIKey is QJFMZJKGMNLZHZ-NOGMDXJMSA-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/t19-,20-,21-,22+,23+,24-/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate?
[(2S,3S,4R,5S,6R,7S)-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 [(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate is sourced from PubChem (CID 10907981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).