[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate

C13H18O8 — CID 101209546

IUPAC[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@H]1OC(C)=O
InChIInChI=1S/C13H18O8/c1-6(14)18-10-5-11(19-7(2)15)13(21-9(4)17)12(10)20-8(3)16/h10-13H,5H2,1-4H3/t10-,11-,12-,13-/m1/s1
InChIKeyOTFIJXTWPQTDSF-FDYHWXHSSA-N
MW302.28 g/mol
LogP0.12
Rot. Bonds4

About [(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate

[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate (PubChem CID 101209546) has the molecular formula C13H18O8 and a molecular weight of 302.28 g/mol. Its IUPAC name is [(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
PubChem CID101209546
Molecular FormulaC13H18O8
Molecular Weight302.28 g/mol
Exact Mass302.10
IUPAC Name[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@H]1OC(C)=O
InChIInChI=1S/C13H18O8/c1-6(14)18-10-5-11(19-7(2)15)13(21-9(4)17)12(10)20-8(3)16/h10-13H,5H2,1-4H3/t10-,11-,12-,13-/m1/s1
InChIKeyOTFIJXTWPQTDSF-FDYHWXHSSA-N
XLogP0.12
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 50.12
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

[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate
CID 102213375
[(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate
CID 170294536
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(3S,4S,5S,6S)-4,5,6-triacetyloxythiepan-3-yl] acetate
CID 101100292
[(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate
CID 153447573
2-bicyclo[1.1.1]pentanyl acetate
CID 23270357
[(3R,4R,5R,6R)-1-acetyl-4,5,6-triacetyloxyazepan-3-yl] acetate
CID 10761870
[(2R,3R,4S,6R)-3-acetyloxy-6-hydroxy-2-methyloxan-4-yl] acetate
CID 156614307
[(1R,3R,5R,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] acetate
CID 124928936
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3S,5S)-4,5-diacetyloxyselenan-3-yl] acetate
CID 11738808

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate?
The IUPAC name of [(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate (CID 101209546) is [(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate.
What is the SMILES notation for [(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate?
The canonical SMILES for [(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate?
The InChIKey is OTFIJXTWPQTDSF-FDYHWXHSSA-N. The full InChI is InChI=1S/C13H18O8/c1-6(14)18-10-5-11(19-7(2)15)13(21-9(4)17)12(10)20-8(3)16/h10-13H,5H2,1-4H3/t10-,11-,12-,13-/m1/s1.
What are the key properties of [(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate?
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate has a molecular weight of 302.28 g/mol, XLogP of 0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate is sourced from PubChem (CID 101209546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).