[(4S,5R,7R,8R)-4,5,7,8-tetraacetyloxy-1-oxaspiro[2.5]octan-6-yl] acetate

C17H22O11 — CID 92537479

IUPAC[(4S,5R,7R,8R)-4,5,7,8-tetraacetyloxy-1-oxaspiro[2.5]octan-6-yl] acetate
SMILESCC(=O)OC1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C2(CO2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H22O11/c1-7(18)24-12-13(25-8(2)19)15(27-10(4)21)17(6-23-17)16(28-11(5)22)14(12)26-9(3)20/h12-16H,6H2,1-5H3/t12?,13-,14-,15-,16+,17?/m1/s1
InChIKeyXVEACTPJNKPHGA-DITZSBANSA-N
MW402.35 g/mol
LogP-0.57
Rot. Bonds5

About [(4S,5R,7R,8R)-4,5,7,8-tetraacetyloxy-1-oxaspiro[2.5]octan-6-yl] acetate

[(4S,5R,7R,8R)-4,5,7,8-tetraacetyloxy-1-oxaspiro[2.5]octan-6-yl] acetate (PubChem CID 92537479) has the molecular formula C17H22O11 and a molecular weight of 402.35 g/mol. Its IUPAC name is [(4S,5R,7R,8R)-4,5,7,8-tetraacetyloxy-1-oxaspiro[2.5]octan-6-yl] acetate.

Molecular Properties

Compound Name[(4S,5R,7R,8R)-4,5,7,8-tetraacetyloxy-1-oxaspiro[2.5]octan-6-yl] acetate
PubChem CID92537479
Molecular FormulaC17H22O11
Molecular Weight402.35 g/mol
Exact Mass402.12
IUPAC Name[(4S,5R,7R,8R)-4,5,7,8-tetraacetyloxy-1-oxaspiro[2.5]octan-6-yl] acetate
SMILESCC(=O)OC1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C2(CO2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H22O11/c1-7(18)24-12-13(25-8(2)19)15(27-10(4)21)17(6-23-17)16(28-11(5)22)14(12)26-9(3)20/h12-16H,6H2,1-5H3/t12?,13-,14-,15-,16+,17?/m1/s1
InChIKeyXVEACTPJNKPHGA-DITZSBANSA-N
XLogP-0.57
TPSA144.03 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.35
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(4S,5R,7R,8R)-4,5,7,8-tetraacetyloxy-1-oxaspiro[2.5]octan-6-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromo-6-hydroxy-2-methyloxan-3-yl] acetate
CID 69341993
[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate
CID 90402087
[2,3,4,5,6-pentaacetyloxy-4-(3-hydroxypropyl)cyclohexyl] acetate
CID 123942490
[(1S,2R,3S,4S,5S)-6-acetyl-3,4-diacetyloxy-5-methyl-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate
CID 15834877
[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
CID 134937092
[(2R,3S,4S,6R)-4-acetyloxy-5,5,6-trihydroxy-2-methyloxan-3-yl] acetate
CID 91125579
methyl (3S,5S,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate
CID 130330879
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-amino-6-hydroxyoxan-2-yl]methyl acetate
CID 70565465
[(2S,3R,4R)-4-acetyloxy-5,5-difluoro-6-hydroxy-2-methyloxan-3-yl] acetate
CID 11482550
[(1S,3R,4S,6R)-2-acetyloxy-3,4,5,6-tetrakis(3-methylbutanoyloxy)cyclohexyl] 3-methylbutanoate
CID 11834749

Frequently Asked Questions

What is the IUPAC name of [(4S,5R,7R,8R)-4,5,7,8-tetraacetyloxy-1-oxaspiro[2.5]octan-6-yl] acetate?
The IUPAC name of [(4S,5R,7R,8R)-4,5,7,8-tetraacetyloxy-1-oxaspiro[2.5]octan-6-yl] acetate (CID 92537479) is [(4S,5R,7R,8R)-4,5,7,8-tetraacetyloxy-1-oxaspiro[2.5]octan-6-yl] acetate.
What is the SMILES notation for [(4S,5R,7R,8R)-4,5,7,8-tetraacetyloxy-1-oxaspiro[2.5]octan-6-yl] acetate?
The canonical SMILES for [(4S,5R,7R,8R)-4,5,7,8-tetraacetyloxy-1-oxaspiro[2.5]octan-6-yl] acetate is CC(=O)OC1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C2(CO2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(4S,5R,7R,8R)-4,5,7,8-tetraacetyloxy-1-oxaspiro[2.5]octan-6-yl] acetate?
The InChIKey is XVEACTPJNKPHGA-DITZSBANSA-N. The full InChI is InChI=1S/C17H22O11/c1-7(18)24-12-13(25-8(2)19)15(27-10(4)21)17(6-23-17)16(28-11(5)22)14(12)26-9(3)20/h12-16H,6H2,1-5H3/t12?,13-,14-,15-,16+,17?/m1/s1.
What are the key properties of [(4S,5R,7R,8R)-4,5,7,8-tetraacetyloxy-1-oxaspiro[2.5]octan-6-yl] acetate?
[(4S,5R,7R,8R)-4,5,7,8-tetraacetyloxy-1-oxaspiro[2.5]octan-6-yl] acetate has a molecular weight of 402.35 g/mol, XLogP of -0.57, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R,7R,8R)-4,5,7,8-tetraacetyloxy-1-oxaspiro[2.5]octan-6-yl] acetate is sourced from PubChem (CID 92537479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).