[(1S,2S,3R,4R)-2,3,4-triacetyloxycyclooctyl]methyl acetate

C17H26O8 — CID 91063704

IUPAC[(1S,2S,3R,4R)-2,3,4-triacetyloxycyclooctyl]methyl acetate
SMILESCC(=O)OC[C@@H]1CCCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H26O8/c1-10(18)22-9-14-7-5-6-8-15(23-11(2)19)17(25-13(4)21)16(14)24-12(3)20/h14-17H,5-9H2,1-4H3/t14-,15+,16-,17+/m0/s1
InChIKeyAFGKKJFABRCEMG-VVLHAWIVSA-N
MW358.39 g/mol
LogP1.53
Rot. Bonds5

About [(1S,2S,3R,4R)-2,3,4-triacetyloxycyclooctyl]methyl acetate

[(1S,2S,3R,4R)-2,3,4-triacetyloxycyclooctyl]methyl acetate (PubChem CID 91063704) has the molecular formula C17H26O8 and a molecular weight of 358.39 g/mol. Its IUPAC name is [(1S,2S,3R,4R)-2,3,4-triacetyloxycyclooctyl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S,3R,4R)-2,3,4-triacetyloxycyclooctyl]methyl acetate
PubChem CID91063704
Molecular FormulaC17H26O8
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Name[(1S,2S,3R,4R)-2,3,4-triacetyloxycyclooctyl]methyl acetate
SMILESCC(=O)OC[C@@H]1CCCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H26O8/c1-10(18)22-9-14-7-5-6-8-15(23-11(2)19)17(25-13(4)21)16(14)24-12(3)20/h14-17H,5-9H2,1-4H3/t14-,15+,16-,17+/m0/s1
InChIKeyAFGKKJFABRCEMG-VVLHAWIVSA-N
XLogP1.53
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4R)-2,3,4-triacetyloxycyclooctyl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,4,5-Triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate
CID 58743771
[(2R)-4,5,6-triacetyloxy-2-fluoro-7-methoxy-3-methyloctyl] acetate
CID 166912396
[(2S,6R)-3,4-diacetyloxy-6-fluoro-7-methoxy-5-methylheptan-2-yl] acetate
CID 174020740
(3aS,4R,6S,9R,9aS)-4-(acetyloxy)-9-[(acetyloxy)methyl]-2,2-dimethylperhydro cycloocta[d][1,3]dioxol-6-yl acetate
CID 12966562
[(3R,6S)-4,5-diacetyloxy-3,6-dimethyloxan-2-yl]methyl acetate
CID 134975373
(1s*,2r*,3s*,4s*)-2,3,4-Triacetoxycyclooctan-1-ylmethyl acetate
CID 139060292
(3aS*,4R*,8S*,9S*,9aS*)-8,9-diacetoxy-2,2-dimethylcyclooctano[d][1,3]dioxan-4-ylmethyl acetate
CID 139060293
Cyclooctane-1,2,5,6-tetrayl tetraacetate
CID 139069736
CID 176443130
CID 176443130
1,3,5,6-Heptanetetrol, 2-methyl-, tetraacetate
CID 538194
1,5-Epoxy-3-methylcyclooctane-2,6-diol, diacetate
CID 538512
1,3,5,7,11,13-Hexaacetoxy-2,6,10-trimethyltridecane
CID 538926

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R)-2,3,4-triacetyloxycyclooctyl]methyl acetate?
The IUPAC name of [(1S,2S,3R,4R)-2,3,4-triacetyloxycyclooctyl]methyl acetate (CID 91063704) is [(1S,2S,3R,4R)-2,3,4-triacetyloxycyclooctyl]methyl acetate.
What is the SMILES notation for [(1S,2S,3R,4R)-2,3,4-triacetyloxycyclooctyl]methyl acetate?
The canonical SMILES for [(1S,2S,3R,4R)-2,3,4-triacetyloxycyclooctyl]methyl acetate is CC(=O)OC[C@@H]1CCCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,3R,4R)-2,3,4-triacetyloxycyclooctyl]methyl acetate?
The InChIKey is AFGKKJFABRCEMG-VVLHAWIVSA-N. The full InChI is InChI=1S/C17H26O8/c1-10(18)22-9-14-7-5-6-8-15(23-11(2)19)17(25-13(4)21)16(14)24-12(3)20/h14-17H,5-9H2,1-4H3/t14-,15+,16-,17+/m0/s1.
What are the key properties of [(1S,2S,3R,4R)-2,3,4-triacetyloxycyclooctyl]methyl acetate?
[(1S,2S,3R,4R)-2,3,4-triacetyloxycyclooctyl]methyl acetate has a molecular weight of 358.39 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R)-2,3,4-triacetyloxycyclooctyl]methyl acetate is sourced from PubChem (CID 91063704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).