[(1R,2S,5R,6S)-2,5,6-triacetyloxycyclooctyl] acetate

C16H24O8 — CID 139069736

IUPAC[(1R,2S,5R,6S)-2,5,6-triacetyloxycyclooctyl] acetate
SMILESCC(=O)O[C@H]1CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)CC[C@H]1OC(C)=O
InChIInChI=1S/C16H24O8/c1-9(17)21-13-5-6-15(23-11(3)19)16(24-12(4)20)8-7-14(13)22-10(2)18/h13-16H,5-8H2,1-4H3/t13-,14+,15+,16-
InChIKeyDXXHJZMNLISNKN-SYMSYNOKSA-N
MW344.36 g/mol
LogP1.29
Rot. Bonds4

About [(1R,2S,5R,6S)-2,5,6-triacetyloxycyclooctyl] acetate

[(1R,2S,5R,6S)-2,5,6-triacetyloxycyclooctyl] acetate (PubChem CID 139069736) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is [(1R,2S,5R,6S)-2,5,6-triacetyloxycyclooctyl] acetate.

Molecular Properties

Compound Name[(1R,2S,5R,6S)-2,5,6-triacetyloxycyclooctyl] acetate
PubChem CID139069736
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name[(1R,2S,5R,6S)-2,5,6-triacetyloxycyclooctyl] acetate
SMILESCC(=O)O[C@H]1CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)CC[C@H]1OC(C)=O
InChIInChI=1S/C16H24O8/c1-9(17)21-13-5-6-15(23-11(3)19)16(24-12(4)20)8-7-14(13)22-10(2)18/h13-16H,5-8H2,1-4H3/t13-,14+,15+,16-
InChIKeyDXXHJZMNLISNKN-SYMSYNOKSA-N
XLogP1.29
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Perseitol heptaacetate
CID 539123
Sorbitol hexaacetate
CID 9802952
1,2,3,4,5,6-Hexa-O-acetylhexitol
CID 23613
1,4,5,6-Tetra-o-acetyl-2,3-di-o-methyl-glucitol
CID 15608020
9-Oxabicyclo[3.3.1]nonane-2,6-diol, diacetate
CID 539274
6-Deoxysorbitol pentaacetate
CID 539115
Galactitol hexaacetate
CID 2729267
D-Mannitol hexaacetate
CID 10288072
L-Iditol hexaacetate
CID 13393019
Rhamnitol pentaacetate
CID 13870562
1,3,4,5-Tetra-o-acetyl-2,6-di-o-methylhexitol
CID 15608030
1,3,4,5-tetra-O-acetyl-2,6-di-O-methylgalactitol
CID 15608032

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R,6S)-2,5,6-triacetyloxycyclooctyl] acetate?
The IUPAC name of [(1R,2S,5R,6S)-2,5,6-triacetyloxycyclooctyl] acetate (CID 139069736) is [(1R,2S,5R,6S)-2,5,6-triacetyloxycyclooctyl] acetate.
What is the SMILES notation for [(1R,2S,5R,6S)-2,5,6-triacetyloxycyclooctyl] acetate?
The canonical SMILES for [(1R,2S,5R,6S)-2,5,6-triacetyloxycyclooctyl] acetate is CC(=O)O[C@H]1CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)CC[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2S,5R,6S)-2,5,6-triacetyloxycyclooctyl] acetate?
The InChIKey is DXXHJZMNLISNKN-SYMSYNOKSA-N. The full InChI is InChI=1S/C16H24O8/c1-9(17)21-13-5-6-15(23-11(3)19)16(24-12(4)20)8-7-14(13)22-10(2)18/h13-16H,5-8H2,1-4H3/t13-,14+,15+,16-.
What are the key properties of [(1R,2S,5R,6S)-2,5,6-triacetyloxycyclooctyl] acetate?
[(1R,2S,5R,6S)-2,5,6-triacetyloxycyclooctyl] acetate has a molecular weight of 344.36 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R,6S)-2,5,6-triacetyloxycyclooctyl] acetate is sourced from PubChem (CID 139069736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).