[(1S,2R,5S)-2-(hydroxymethyl)-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate

C11H18O5 — CID 172645669

IUPAC[(1S,2R,5S)-2-(hydroxymethyl)-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate
SMILESCOCO[C@H]1C=C[C@@H](CO)[C@H]1COC(C)=O
InChIInChI=1S/C11H18O5/c1-8(13)15-6-10-9(5-12)3-4-11(10)16-7-14-2/h3-4,9-12H,5-7H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyKTIKXZHQTMKFBU-AXFHLTTASA-N
MW230.26 g/mol
LogP0.33
Rot. Bonds6

About [(1S,2R,5S)-2-(hydroxymethyl)-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate

[(1S,2R,5S)-2-(hydroxymethyl)-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate (PubChem CID 172645669) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is [(1S,2R,5S)-2-(hydroxymethyl)-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,5S)-2-(hydroxymethyl)-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate
PubChem CID172645669
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name[(1S,2R,5S)-2-(hydroxymethyl)-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate
SMILESCOCO[C@H]1C=C[C@@H](CO)[C@H]1COC(C)=O
InChIInChI=1S/C11H18O5/c1-8(13)15-6-10-9(5-12)3-4-11(10)16-7-14-2/h3-4,9-12H,5-7H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyKTIKXZHQTMKFBU-AXFHLTTASA-N
XLogP0.33
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-2-(hydroxymethyl)-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate?
The IUPAC name of [(1S,2R,5S)-2-(hydroxymethyl)-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate (CID 172645669) is [(1S,2R,5S)-2-(hydroxymethyl)-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,5S)-2-(hydroxymethyl)-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate?
The canonical SMILES for [(1S,2R,5S)-2-(hydroxymethyl)-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate is COCO[C@H]1C=C[C@@H](CO)[C@H]1COC(C)=O.
What is the InChIKey of [(1S,2R,5S)-2-(hydroxymethyl)-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate?
The InChIKey is KTIKXZHQTMKFBU-AXFHLTTASA-N. The full InChI is InChI=1S/C11H18O5/c1-8(13)15-6-10-9(5-12)3-4-11(10)16-7-14-2/h3-4,9-12H,5-7H2,1-2H3/t9-,10+,11-/m0/s1.
What are the key properties of [(1S,2R,5S)-2-(hydroxymethyl)-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate?
[(1S,2R,5S)-2-(hydroxymethyl)-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate has a molecular weight of 230.26 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-2-(hydroxymethyl)-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate is sourced from PubChem (CID 172645669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).