[(2R,3S,5S)-4,5-dibutoxy-6-(butoxymethyl)-2-[(2S)-1,4-dibutoxy-3-[(1S)-1-fluoro-2-methylpropoxy]butan-2-yl]oxyoxan-3-yl] acetate

C36H69FO10 — CID 118549100

IUPAC[(2R,3S,5S)-4,5-dibutoxy-6-(butoxymethyl)-2-[(2S)-1,4-dibutoxy-3-[(1S)-1-fluoro-2-methylpropoxy]butan-2-yl]oxyoxan-3-yl] acetate
SMILESCCCCOCC1O[C@@H](O[C@@H](COCCCC)C(COCCCC)O[C@@H](F)C(C)C)[C@@H](OC(C)=O)C(OCCCC)[C@H]1OCCCC
InChIInChI=1S/C36H69FO10/c1-9-14-19-39-24-29(45-35(37)27(6)7)30(25-40-20-15-10-2)46-36-34(44-28(8)38)33(43-23-18-13-5)32(42-22-17-12-4)31(47-36)26-41-21-16-11-3/h27,29-36H,9-26H2,1-8H3/t29?,30-,31?,32-,33?,34-,35+,36+/m0/s1
InChIKeyJRQKRQGHOCCSTH-YGRRWZIMSA-N
MW680.94 g/mol
LogP7.19
Rot. Bonds30

About [(2R,3S,5S)-4,5-dibutoxy-6-(butoxymethyl)-2-[(2S)-1,4-dibutoxy-3-[(1S)-1-fluoro-2-methylpropoxy]butan-2-yl]oxyoxan-3-yl] acetate

[(2R,3S,5S)-4,5-dibutoxy-6-(butoxymethyl)-2-[(2S)-1,4-dibutoxy-3-[(1S)-1-fluoro-2-methylpropoxy]butan-2-yl]oxyoxan-3-yl] acetate (PubChem CID 118549100) has the molecular formula C36H69FO10 and a molecular weight of 680.94 g/mol. Its IUPAC name is [(2R,3S,5S)-4,5-dibutoxy-6-(butoxymethyl)-2-[(2S)-1,4-dibutoxy-3-[(1S)-1-fluoro-2-methylpropoxy]butan-2-yl]oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5S)-4,5-dibutoxy-6-(butoxymethyl)-2-[(2S)-1,4-dibutoxy-3-[(1S)-1-fluoro-2-methylpropoxy]butan-2-yl]oxyoxan-3-yl] acetate
PubChem CID118549100
Molecular FormulaC36H69FO10
Molecular Weight680.94 g/mol
Exact Mass680.49
IUPAC Name[(2R,3S,5S)-4,5-dibutoxy-6-(butoxymethyl)-2-[(2S)-1,4-dibutoxy-3-[(1S)-1-fluoro-2-methylpropoxy]butan-2-yl]oxyoxan-3-yl] acetate
SMILESCCCCOCC1O[C@@H](O[C@@H](COCCCC)C(COCCCC)O[C@@H](F)C(C)C)[C@@H](OC(C)=O)C(OCCCC)[C@H]1OCCCC
InChIInChI=1S/C36H69FO10/c1-9-14-19-39-24-29(45-35(37)27(6)7)30(25-40-20-15-10-2)46-36-34(44-28(8)38)33(43-23-18-13-5)32(42-22-17-12-4)31(47-36)26-41-21-16-11-3/h27,29-36H,9-26H2,1-8H3/t29?,30-,31?,32-,33?,34-,35+,36+/m0/s1
InChIKeyJRQKRQGHOCCSTH-YGRRWZIMSA-N
XLogP7.19
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.94
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,5S)-4,5-dibutoxy-6-(butoxymethyl)-2-[(2S)-1,4-dibutoxy-3-[(1S)-1-fluoro-2-methylpropoxy]butan-2-yl]oxyoxan-3-yl] acetate with MolForge

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Related Compounds

Sucrose Octaacetate
CID 31340
Sucrose Acetate Isobutyrate
CID 31339
alpha-D-glucose pentaacetate
CID 2723636
beta-D-Glucose pentaacetate
CID 2724702
alpha-D-Glucopyranoside, methyl, tetraacetate
CID 95144
beta-D-Galactose pentaacetate
CID 94752
Cellulose, propanoate
CID 11506004
D-(+)-Sucrose octaacetate
CID 219904
beta-D-Glucopyranose, 4-O-(2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranosyl)-, tetraacetate
CID 140906
beta-D-Glucopyranose, 4-O-(2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranosyl)-, 1,2,3,6-tetraacetate
CID 6710817
Alpha-D-cellobiose octaacetate
CID 111065
alpha-D-Glucopyranoside, beta-D-fructofuranosyl, diacetate hexakis(2-methylpropanoate)
CID 22061885

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-4,5-dibutoxy-6-(butoxymethyl)-2-[(2S)-1,4-dibutoxy-3-[(1S)-1-fluoro-2-methylpropoxy]butan-2-yl]oxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3S,5S)-4,5-dibutoxy-6-(butoxymethyl)-2-[(2S)-1,4-dibutoxy-3-[(1S)-1-fluoro-2-methylpropoxy]butan-2-yl]oxyoxan-3-yl] acetate (CID 118549100) is [(2R,3S,5S)-4,5-dibutoxy-6-(butoxymethyl)-2-[(2S)-1,4-dibutoxy-3-[(1S)-1-fluoro-2-methylpropoxy]butan-2-yl]oxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5S)-4,5-dibutoxy-6-(butoxymethyl)-2-[(2S)-1,4-dibutoxy-3-[(1S)-1-fluoro-2-methylpropoxy]butan-2-yl]oxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5S)-4,5-dibutoxy-6-(butoxymethyl)-2-[(2S)-1,4-dibutoxy-3-[(1S)-1-fluoro-2-methylpropoxy]butan-2-yl]oxyoxan-3-yl] acetate is CCCCOCC1O[C@@H](O[C@@H](COCCCC)C(COCCCC)O[C@@H](F)C(C)C)[C@@H](OC(C)=O)C(OCCCC)[C@H]1OCCCC.
What is the InChIKey of [(2R,3S,5S)-4,5-dibutoxy-6-(butoxymethyl)-2-[(2S)-1,4-dibutoxy-3-[(1S)-1-fluoro-2-methylpropoxy]butan-2-yl]oxyoxan-3-yl] acetate?
The InChIKey is JRQKRQGHOCCSTH-YGRRWZIMSA-N. The full InChI is InChI=1S/C36H69FO10/c1-9-14-19-39-24-29(45-35(37)27(6)7)30(25-40-20-15-10-2)46-36-34(44-28(8)38)33(43-23-18-13-5)32(42-22-17-12-4)31(47-36)26-41-21-16-11-3/h27,29-36H,9-26H2,1-8H3/t29?,30-,31?,32-,33?,34-,35+,36+/m0/s1.
What are the key properties of [(2R,3S,5S)-4,5-dibutoxy-6-(butoxymethyl)-2-[(2S)-1,4-dibutoxy-3-[(1S)-1-fluoro-2-methylpropoxy]butan-2-yl]oxyoxan-3-yl] acetate?
[(2R,3S,5S)-4,5-dibutoxy-6-(butoxymethyl)-2-[(2S)-1,4-dibutoxy-3-[(1S)-1-fluoro-2-methylpropoxy]butan-2-yl]oxyoxan-3-yl] acetate has a molecular weight of 680.94 g/mol, XLogP of 7.19, 30 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-4,5-dibutoxy-6-(butoxymethyl)-2-[(2S)-1,4-dibutoxy-3-[(1S)-1-fluoro-2-methylpropoxy]butan-2-yl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 118549100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).