1-[(1S,2R,5S)-2-(furan-2-yl)-5-hydroxy-1-methylcyclopentyl]but-3-en-2-one

C14H18O3 — CID 134860129

IUPAC1-[(1S,2R,5S)-2-(furan-2-yl)-5-hydroxy-1-methylcyclopentyl]but-3-en-2-one
SMILESC=CC(=O)C[C@]1(C)[C@@H](O)CC[C@H]1c1ccco1
InChIInChI=1S/C14H18O3/c1-3-10(15)9-14(2)11(6-7-13(14)16)12-5-4-8-17-12/h3-5,8,11,13,16H,1,6-7,9H2,2H3/t11-,13-,14-/m0/s1
InChIKeyGSKWDJKTEAAXFB-UBHSHLNASA-N
MW234.29 g/mol
LogP2.67
Rot. Bonds4

About 1-[(1S,2R,5S)-2-(furan-2-yl)-5-hydroxy-1-methylcyclopentyl]but-3-en-2-one

1-[(1S,2R,5S)-2-(furan-2-yl)-5-hydroxy-1-methylcyclopentyl]but-3-en-2-one (PubChem CID 134860129) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-[(1S,2R,5S)-2-(furan-2-yl)-5-hydroxy-1-methylcyclopentyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[(1S,2R,5S)-2-(furan-2-yl)-5-hydroxy-1-methylcyclopentyl]but-3-en-2-one
PubChem CID134860129
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name1-[(1S,2R,5S)-2-(furan-2-yl)-5-hydroxy-1-methylcyclopentyl]but-3-en-2-one
SMILESC=CC(=O)C[C@]1(C)[C@@H](O)CC[C@H]1c1ccco1
InChIInChI=1S/C14H18O3/c1-3-10(15)9-14(2)11(6-7-13(14)16)12-5-4-8-17-12/h3-5,8,11,13,16H,1,6-7,9H2,2H3/t11-,13-,14-/m0/s1
InChIKeyGSKWDJKTEAAXFB-UBHSHLNASA-N
XLogP2.67
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,5S)-2-(furan-2-yl)-5-hydroxy-1-methylcyclopentyl]but-3-en-2-one?
The IUPAC name of 1-[(1S,2R,5S)-2-(furan-2-yl)-5-hydroxy-1-methylcyclopentyl]but-3-en-2-one (CID 134860129) is 1-[(1S,2R,5S)-2-(furan-2-yl)-5-hydroxy-1-methylcyclopentyl]but-3-en-2-one.
What is the SMILES notation for 1-[(1S,2R,5S)-2-(furan-2-yl)-5-hydroxy-1-methylcyclopentyl]but-3-en-2-one?
The canonical SMILES for 1-[(1S,2R,5S)-2-(furan-2-yl)-5-hydroxy-1-methylcyclopentyl]but-3-en-2-one is C=CC(=O)C[C@]1(C)[C@@H](O)CC[C@H]1c1ccco1.
What is the InChIKey of 1-[(1S,2R,5S)-2-(furan-2-yl)-5-hydroxy-1-methylcyclopentyl]but-3-en-2-one?
The InChIKey is GSKWDJKTEAAXFB-UBHSHLNASA-N. The full InChI is InChI=1S/C14H18O3/c1-3-10(15)9-14(2)11(6-7-13(14)16)12-5-4-8-17-12/h3-5,8,11,13,16H,1,6-7,9H2,2H3/t11-,13-,14-/m0/s1.
What are the key properties of 1-[(1S,2R,5S)-2-(furan-2-yl)-5-hydroxy-1-methylcyclopentyl]but-3-en-2-one?
1-[(1S,2R,5S)-2-(furan-2-yl)-5-hydroxy-1-methylcyclopentyl]but-3-en-2-one has a molecular weight of 234.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,5S)-2-(furan-2-yl)-5-hydroxy-1-methylcyclopentyl]but-3-en-2-one is sourced from PubChem (CID 134860129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).