[(1S,4R)-4-(acetyloxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate

C14H22O6 — CID 10517313

IUPAC[(1S,4R)-4-(acetyloxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate
SMILESCOCOCC1[C@@H](COC(C)=O)C=C[C@H]1COC(C)=O
InChIInChI=1S/C14H22O6/c1-10(15)19-6-12-4-5-13(7-20-11(2)16)14(12)8-18-9-17-3/h4-5,12-14H,6-9H2,1-3H3/t12-,13+,14?
InChIKeyQOFIRDNTIHKMLN-PBWFPOADSA-N
MW286.32 g/mol
LogP1.15
Rot. Bonds8

About [(1S,4R)-4-(acetyloxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate

[(1S,4R)-4-(acetyloxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate (PubChem CID 10517313) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is [(1S,4R)-4-(acetyloxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4R)-4-(acetyloxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate
PubChem CID10517313
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name[(1S,4R)-4-(acetyloxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate
SMILESCOCOCC1[C@@H](COC(C)=O)C=C[C@H]1COC(C)=O
InChIInChI=1S/C14H22O6/c1-10(15)19-6-12-4-5-13(7-20-11(2)16)14(12)8-18-9-17-3/h4-5,12-14H,6-9H2,1-3H3/t12-,13+,14?
InChIKeyQOFIRDNTIHKMLN-PBWFPOADSA-N
XLogP1.15
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S,6R)-6-(dimethoxymethyl)cyclohex-3-en-1-yl]methyl acetate
CID 155929579
(1R,3S,3aR,7aS)-1,3,3a,4,7,7a-hexahydroisobenzofuran-1,3-diyl diacetate
CID 137321647
[3-(Acetyloxymethyl)-2-methylhept-5-enyl] acetate
CID 118470075
(3-Pent-1-enyloxan-2-yl) acetate
CID 140071801
[(1R,6S)-6-(dimethoxymethyl)cyclohex-3-en-1-yl]methyl acetate
CID 156856973
[(1R,4S,5R)-4-(hydroxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate
CID 10562251
(1R,4S,5R)-4,5-bis(methoxymethoxymethyl)cyclopent-2-ene-1-carboxylic acid
CID 10730035
[(1R,4S,5R)-4,5-bis(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate
CID 10732086
[(1S,4R,5R,6R)-4-(methoxymethoxymethyl)-6-bicyclo[3.1.0]hex-2-enyl] acetate
CID 177523433

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-(acetyloxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate?
The IUPAC name of [(1S,4R)-4-(acetyloxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate (CID 10517313) is [(1S,4R)-4-(acetyloxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S,4R)-4-(acetyloxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate?
The canonical SMILES for [(1S,4R)-4-(acetyloxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate is COCOCC1[C@@H](COC(C)=O)C=C[C@H]1COC(C)=O.
What is the InChIKey of [(1S,4R)-4-(acetyloxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate?
The InChIKey is QOFIRDNTIHKMLN-PBWFPOADSA-N. The full InChI is InChI=1S/C14H22O6/c1-10(15)19-6-12-4-5-13(7-20-11(2)16)14(12)8-18-9-17-3/h4-5,12-14H,6-9H2,1-3H3/t12-,13+,14?.
What are the key properties of [(1S,4R)-4-(acetyloxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate?
[(1S,4R)-4-(acetyloxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate has a molecular weight of 286.32 g/mol, XLogP of 1.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-(acetyloxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate is sourced from PubChem (CID 10517313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).