[(2S)-2-acetyloxy-2-[(1S,2R)-2-acetyloxycyclopent-3-en-1-yl]ethyl] acetate

C13H18O6 — CID 10801966

IUPAC[(2S)-2-acetyloxy-2-[(1S,2R)-2-acetyloxycyclopent-3-en-1-yl]ethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H]1CC=C[C@H]1OC(C)=O
InChIInChI=1S/C13H18O6/c1-8(14)17-7-13(19-10(3)16)11-5-4-6-12(11)18-9(2)15/h4,6,11-13H,5,7H2,1-3H3/t11-,12+,13+/m0/s1
InChIKeyWYKFGQUQYOJHRU-YNEHKIRRSA-N
MW270.28 g/mol
LogP0.99
Rot. Bonds5

About [(2S)-2-acetyloxy-2-[(1S,2R)-2-acetyloxycyclopent-3-en-1-yl]ethyl] acetate

[(2S)-2-acetyloxy-2-[(1S,2R)-2-acetyloxycyclopent-3-en-1-yl]ethyl] acetate (PubChem CID 10801966) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-2-[(1S,2R)-2-acetyloxycyclopent-3-en-1-yl]ethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-2-[(1S,2R)-2-acetyloxycyclopent-3-en-1-yl]ethyl] acetate
PubChem CID10801966
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name[(2S)-2-acetyloxy-2-[(1S,2R)-2-acetyloxycyclopent-3-en-1-yl]ethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H]1CC=C[C@H]1OC(C)=O
InChIInChI=1S/C13H18O6/c1-8(14)17-7-13(19-10(3)16)11-5-4-6-12(11)18-9(2)15/h4,6,11-13H,5,7H2,1-3H3/t11-,12+,13+/m0/s1
InChIKeyWYKFGQUQYOJHRU-YNEHKIRRSA-N
XLogP0.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(Acetyloxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl acetate
CID 13637719
[(1S,4R)-4-acetyloxycyclopent-2-en-1-yl]methyl acetate
CID 10262131
(4-Acetyloxycyclopent-2-en-1-yl)methyl acetate
CID 22386414
[(1R,4R,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate
CID 10634799
ethyl (2E)-2-[(3S,4S)-4-methoxy-3-prop-2-enyloxolan-2-ylidene]acetate
CID 11413488
[(1R,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate
CID 11425369
[(4R,9S)-4-acetyloxyspiro[4.4]nona-2,7-dien-9-yl] acetate
CID 11831414
ethyl (E,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate
CID 12164129
[(2R,3S,6S)-3-acetyloxy-6-but-3-en-2-yl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 14160165
[(1S,4R,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate
CID 101182788
(1R,2R,3R,4S,5S)-3-Methyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-diyl diacetate
CID 102452506
[(1S,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate
CID 125475095

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-2-[(1S,2R)-2-acetyloxycyclopent-3-en-1-yl]ethyl] acetate?
The IUPAC name of [(2S)-2-acetyloxy-2-[(1S,2R)-2-acetyloxycyclopent-3-en-1-yl]ethyl] acetate (CID 10801966) is [(2S)-2-acetyloxy-2-[(1S,2R)-2-acetyloxycyclopent-3-en-1-yl]ethyl] acetate.
What is the SMILES notation for [(2S)-2-acetyloxy-2-[(1S,2R)-2-acetyloxycyclopent-3-en-1-yl]ethyl] acetate?
The canonical SMILES for [(2S)-2-acetyloxy-2-[(1S,2R)-2-acetyloxycyclopent-3-en-1-yl]ethyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H]1CC=C[C@H]1OC(C)=O.
What is the InChIKey of [(2S)-2-acetyloxy-2-[(1S,2R)-2-acetyloxycyclopent-3-en-1-yl]ethyl] acetate?
The InChIKey is WYKFGQUQYOJHRU-YNEHKIRRSA-N. The full InChI is InChI=1S/C13H18O6/c1-8(14)17-7-13(19-10(3)16)11-5-4-6-12(11)18-9(2)15/h4,6,11-13H,5,7H2,1-3H3/t11-,12+,13+/m0/s1.
What are the key properties of [(2S)-2-acetyloxy-2-[(1S,2R)-2-acetyloxycyclopent-3-en-1-yl]ethyl] acetate?
[(2S)-2-acetyloxy-2-[(1S,2R)-2-acetyloxycyclopent-3-en-1-yl]ethyl] acetate has a molecular weight of 270.28 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetyloxy-2-[(1S,2R)-2-acetyloxycyclopent-3-en-1-yl]ethyl] acetate is sourced from PubChem (CID 10801966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).