[(2R,3S,4S,5R,6R)-2,3,4,5,6-pentaacetyloxyoct-7-enyl] acetate

C20H28O12 — CID 11655536

IUPAC[(2R,3S,4S,5R,6R)-2,3,4,5,6-pentaacetyloxyoct-7-enyl] acetate
SMILESC=C[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/C20H28O12/c1-8-16(28-11(3)22)18(30-13(5)24)20(32-15(7)26)19(31-14(6)25)17(29-12(4)23)9-27-10(2)21/h8,16-20H,1,9H2,2-7H3/t16-,17-,18-,19+,20+/m1/s1
InChIKeyYFPFZTFYKYQWLC-UEDWAMCQSA-N
MW460.43 g/mol
LogP0.39
Rot. Bonds12

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

[(2R,3S,4S,5R,6R)-2,3,4,5,6-pentaacetyloxyoct-7-enyl] acetate (PubChem CID 11655536) has the molecular formula C20H28O12 and a molecular weight of 460.43 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-2,3,4,5,6-pentaacetyloxyoct-7-enyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-2,3,4,5,6-pentaacetyloxyoct-7-enyl] acetate
PubChem CID11655536
Molecular FormulaC20H28O12
Molecular Weight460.43 g/mol
Exact Mass460.16
IUPAC Name[(2R,3S,4S,5R,6R)-2,3,4,5,6-pentaacetyloxyoct-7-enyl] acetate
SMILESC=C[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/C20H28O12/c1-8-16(28-11(3)22)18(30-13(5)24)20(32-15(7)26)19(31-14(6)25)17(29-12(4)23)9-27-10(2)21/h8,16-20H,1,9H2,2-7H3/t16-,17-,18-,19+,20+/m1/s1
InChIKeyYFPFZTFYKYQWLC-UEDWAMCQSA-N
XLogP0.39
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.43
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-6-oxo-2-[(1S,2R,3S)-1,2,3-triacetyloxyheptyl]-2,3-dihydropyran-3-yl] acetate
CID 10387847
3-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-1-propene
CID 11793622
[(4R,5R,6R,7S)-5,6,7-triacetyloxyundec-1-en-4-yl] prop-2-enoate
CID 11079842
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(2-methylprop-1-enyl)oxan-2-yl]methyl acetate
CID 102309674
[(2S,5S)-5-[(2S)-2-acetyloxybut-3-enyl]oxolan-2-yl]methyl acetate
CID 163410453
[(2R,5R)-5-[(2S)-2-acetyloxybut-3-enyl]oxolan-2-yl]methyl acetate
CID 168266628
5,6,7,9-Tetra-O-acetyl-4,8-anhydro-1,2,3-trideoxy-D-glycero-D-gulo-non-1-enitol
CID 11132445
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxan-2-yl]methyl acetate
CID 11290867
(3,4,5-Triacetyloxy-6-ethenyloxan-2-yl)methyl acetate
CID 14212696
[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate
CID 10738022
[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(E)-prop-1-enyl]oxan-2-yl]methyl acetate
CID 10883206
[(2R,3S,4R)-2,3,4-triacetyloxyhex-5-enyl] acetate
CID 11056173

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-2,3,4,5,6-pentaacetyloxyoct-7-enyl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-2,3,4,5,6-pentaacetyloxyoct-7-enyl] acetate (CID 11655536) is [(2R,3S,4S,5R,6R)-2,3,4,5,6-pentaacetyloxyoct-7-enyl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-2,3,4,5,6-pentaacetyloxyoct-7-enyl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-2,3,4,5,6-pentaacetyloxyoct-7-enyl] acetate is C=C[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 [(2R,3S,4S,5R,6R)-2,3,4,5,6-pentaacetyloxyoct-7-enyl] acetate?
The InChIKey is YFPFZTFYKYQWLC-UEDWAMCQSA-N. The full InChI is InChI=1S/C20H28O12/c1-8-16(28-11(3)22)18(30-13(5)24)20(32-15(7)26)19(31-14(6)25)17(29-12(4)23)9-27-10(2)21/h8,16-20H,1,9H2,2-7H3/t16-,17-,18-,19+,20+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-2,3,4,5,6-pentaacetyloxyoct-7-enyl] acetate?
[(2R,3S,4S,5R,6R)-2,3,4,5,6-pentaacetyloxyoct-7-enyl] acetate has a molecular weight of 460.43 g/mol, XLogP of 0.39, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-2,3,4,5,6-pentaacetyloxyoct-7-enyl] acetate is sourced from PubChem (CID 11655536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).