[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7,7-dimethyloctyl] acetate

C20H32O10 — CID 56616718

IUPAC[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7,7-dimethyloctyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CC(C)(C)C)OC(C)=O
InChIInChI=1S/C20H32O10/c1-11(21)26-10-17(28-13(3)23)19(30-15(5)25)18(29-14(4)24)16(27-12(2)22)9-20(6,7)8/h16-19H,9-10H2,1-8H3/t16-,17+,18+,19+/m0/s1
InChIKeyZPJDIQYDEAPQBS-WJFTUGDTSA-N
MW432.47 g/mol
LogP1.71
Rot. Bonds10

About [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7,7-dimethyloctyl] acetate

[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7,7-dimethyloctyl] acetate (PubChem CID 56616718) has the molecular formula C20H32O10 and a molecular weight of 432.47 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7,7-dimethyloctyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7,7-dimethyloctyl] acetate
PubChem CID56616718
Molecular FormulaC20H32O10
Molecular Weight432.47 g/mol
Exact Mass432.20
IUPAC Name[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7,7-dimethyloctyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CC(C)(C)C)OC(C)=O
InChIInChI=1S/C20H32O10/c1-11(21)26-10-17(28-13(3)23)19(30-15(5)25)18(29-14(4)24)16(27-12(2)22)9-20(6,7)8/h16-19H,9-10H2,1-8H3/t16-,17+,18+,19+/m0/s1
InChIKeyZPJDIQYDEAPQBS-WJFTUGDTSA-N
XLogP1.71
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 58743771
[(2R)-4,5,6-triacetyloxy-2-fluoro-7-methoxy-3-methyloctyl] acetate
CID 166912396
[(1S,2S,3R,4R)-2,3,4-triacetyloxycyclooctyl]methyl acetate
CID 91063704
[(1S,3R,4S,7R,10R)-4,10-diacetyloxy-1,9,9-trimethyl-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl acetate
CID 102511853
(1s*,2r*,3s*,4s*)-2,3,4-Triacetoxycyclooctan-1-ylmethyl acetate
CID 139060292
CID 176443130
CID 176443130
1,3,5,6-Heptanetetrol, 2-methyl-, tetraacetate
CID 538194
1,3,5,7,11,13-Hexaacetoxy-2,6,10-trimethyltridecane
CID 538926
Galactitol, pentaacetyl-1-O-nonyl-
CID 540375
1,3,5,7,9,11-Hexaacetoxy-2-methylundecane
CID 540666
[2,3,4,5,6,7,8-Heptaacetyloxy-5-(acetyloxymethyl)octyl] acetate
CID 14540190
[(2R,4R,5R,6R,7S)-6-acetyloxy-1,4,5,7,8-pentamethoxyoctan-2-yl] acetate
CID 57021586

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7,7-dimethyloctyl] acetate?
The IUPAC name of [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7,7-dimethyloctyl] acetate (CID 56616718) is [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7,7-dimethyloctyl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7,7-dimethyloctyl] acetate?
The canonical SMILES for [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7,7-dimethyloctyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CC(C)(C)C)OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7,7-dimethyloctyl] acetate?
The InChIKey is ZPJDIQYDEAPQBS-WJFTUGDTSA-N. The full InChI is InChI=1S/C20H32O10/c1-11(21)26-10-17(28-13(3)23)19(30-15(5)25)18(29-14(4)24)16(27-12(2)22)9-20(6,7)8/h16-19H,9-10H2,1-8H3/t16-,17+,18+,19+/m0/s1.
What are the key properties of [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7,7-dimethyloctyl] acetate?
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7,7-dimethyloctyl] acetate has a molecular weight of 432.47 g/mol, XLogP of 1.71, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7,7-dimethyloctyl] acetate is sourced from PubChem (CID 56616718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).