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

C12H20O5 — CID 10562251

IUPAC[(1R,4S,5R)-4-(hydroxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate
SMILESCOCOC[C@@H]1[C@@H](CO)C=C[C@H]1COC(C)=O
InChIInChI=1S/C12H20O5/c1-9(14)17-6-11-4-3-10(5-13)12(11)7-16-8-15-2/h3-4,10-13H,5-8H2,1-2H3/t10-,11+,12-/m1/s1
InChIKeyNVVNKSKVGVTVIF-GRYCIOLGSA-N
MW244.29 g/mol
LogP0.58
Rot. Bonds7

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

[(1R,4S,5R)-4-(hydroxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate (PubChem CID 10562251) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is [(1R,4S,5R)-4-(hydroxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4S,5R)-4-(hydroxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate
PubChem CID10562251
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name[(1R,4S,5R)-4-(hydroxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate
SMILESCOCOC[C@@H]1[C@@H](CO)C=C[C@H]1COC(C)=O
InChIInChI=1S/C12H20O5/c1-9(14)17-6-11-4-3-10(5-13)12(11)7-16-8-15-2/h3-4,10-13H,5-8H2,1-2H3/t10-,11+,12-/m1/s1
InChIKeyNVVNKSKVGVTVIF-GRYCIOLGSA-N
XLogP0.58
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(1r,4s,5s)-5-(Hydroxymethyl)-4-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate
CID 172645668
[(1s,2r,5s)-2-(Hydroxymethyl)-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate
CID 172645669
ethane;[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]methyl acetate
CID 141949789
[(1R,4S,5S)-4,5-bis(methoxymethoxymethyl)cyclopent-2-en-1-yl]methanol
CID 10490642
[(1S,4R)-4-(acetyloxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate
CID 10517313
[(1S,4R)-4-(hydroxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methanol
CID 10584257
(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

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5R)-4-(hydroxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate?
The IUPAC name of [(1R,4S,5R)-4-(hydroxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate (CID 10562251) is [(1R,4S,5R)-4-(hydroxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate.
What is the SMILES notation for [(1R,4S,5R)-4-(hydroxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate?
The canonical SMILES for [(1R,4S,5R)-4-(hydroxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate is COCOC[C@@H]1[C@@H](CO)C=C[C@H]1COC(C)=O.
What is the InChIKey of [(1R,4S,5R)-4-(hydroxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate?
The InChIKey is NVVNKSKVGVTVIF-GRYCIOLGSA-N. The full InChI is InChI=1S/C12H20O5/c1-9(14)17-6-11-4-3-10(5-13)12(11)7-16-8-15-2/h3-4,10-13H,5-8H2,1-2H3/t10-,11+,12-/m1/s1.
What are the key properties of [(1R,4S,5R)-4-(hydroxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate?
[(1R,4S,5R)-4-(hydroxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate has a molecular weight of 244.29 g/mol, XLogP of 0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5R)-4-(hydroxymethyl)-5-(methoxymethoxymethyl)cyclopent-2-en-1-yl]methyl acetate is sourced from PubChem (CID 10562251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).