[(1R,5R)-5-hydroxy-2,4,4-trimethyl-5-(3-methylbut-2-enoyl)cyclopent-2-en-1-yl] acetate

C15H22O4 — CID 163036759

IUPAC[(1R,5R)-5-hydroxy-2,4,4-trimethyl-5-(3-methylbut-2-enoyl)cyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)=CC(C)(C)[C@]1(O)C(=O)C=C(C)C
InChIInChI=1S/C15H22O4/c1-9(2)7-12(17)15(18)13(19-11(4)16)10(3)8-14(15,5)6/h7-8,13,18H,1-6H3/t13-,15+/m1/s1
InChIKeyVSPVTNWGEOYPQU-HIFRSBDPSA-N
MW266.34 g/mol
LogP2.17
Rot. Bonds3

About [(1R,5R)-5-hydroxy-2,4,4-trimethyl-5-(3-methylbut-2-enoyl)cyclopent-2-en-1-yl] acetate

[(1R,5R)-5-hydroxy-2,4,4-trimethyl-5-(3-methylbut-2-enoyl)cyclopent-2-en-1-yl] acetate (PubChem CID 163036759) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is [(1R,5R)-5-hydroxy-2,4,4-trimethyl-5-(3-methylbut-2-enoyl)cyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5R)-5-hydroxy-2,4,4-trimethyl-5-(3-methylbut-2-enoyl)cyclopent-2-en-1-yl] acetate
PubChem CID163036759
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name[(1R,5R)-5-hydroxy-2,4,4-trimethyl-5-(3-methylbut-2-enoyl)cyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)=CC(C)(C)[C@]1(O)C(=O)C=C(C)C
InChIInChI=1S/C15H22O4/c1-9(2)7-12(17)15(18)13(19-11(4)16)10(3)8-14(15,5)6/h7-8,13,18H,1-6H3/t13-,15+/m1/s1
InChIKeyVSPVTNWGEOYPQU-HIFRSBDPSA-N
XLogP2.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(methoxymethyl)-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate
CID 137634359
[(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6,9-trien-1-yl] butanoate
CID 137634427
[(1R,2E,4S,6Z,9E,11R)-7-(acetyloxymethyl)-11-hydroxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate
CID 137655760
(1E,4S,5E,7R,8R,9E)-8-hydroxy-4,8-dimethyl-7-(3-methylbut-2-enoyloxy)-4-(4-methylpent-3-enyl)-11-oxocycloundeca-1,5,9-triene-1-carboxylic acid
CID 137657354
[(2S,3R)-3-hydroxy-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
CID 101419791
[(2S,3R)-2-tert-butyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
CID 164685490
[(1R,4S,6Z,9E,11R)-7-(acetyloxymethyl)-11-hydroxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate
CID 172032124
(1E,4S,7R,8R,9E)-8-hydroxy-4,8-dimethyl-7-(3-methylbut-2-enoyloxy)-4-(4-methylpent-3-enyl)-11-oxocycloundeca-1,5,9-triene-1-carboxylic acid
CID 172032176
[(1R,6R)-6-acetyl-6-hydroxycyclohex-2-en-1-yl] acetate
CID 10888877
ethyl (2R)-2-hydroxy-3-methyl-2-[(2R)-5-oxo-2H-furan-2-yl]butanoate
CID 25223637
[(1S,6S)-6-acetyl-6-hydroxycyclohex-2-en-1-yl] acetate
CID 100993267
ethyl (2R)-2-hydroxy-3,3-dimethyl-2-[(2R)-5-oxo-2H-furan-2-yl]butanoate
CID 125508301

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-5-hydroxy-2,4,4-trimethyl-5-(3-methylbut-2-enoyl)cyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1R,5R)-5-hydroxy-2,4,4-trimethyl-5-(3-methylbut-2-enoyl)cyclopent-2-en-1-yl] acetate (CID 163036759) is [(1R,5R)-5-hydroxy-2,4,4-trimethyl-5-(3-methylbut-2-enoyl)cyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,5R)-5-hydroxy-2,4,4-trimethyl-5-(3-methylbut-2-enoyl)cyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1R,5R)-5-hydroxy-2,4,4-trimethyl-5-(3-methylbut-2-enoyl)cyclopent-2-en-1-yl] acetate is CC(=O)O[C@@H]1C(C)=CC(C)(C)[C@]1(O)C(=O)C=C(C)C.
What is the InChIKey of [(1R,5R)-5-hydroxy-2,4,4-trimethyl-5-(3-methylbut-2-enoyl)cyclopent-2-en-1-yl] acetate?
The InChIKey is VSPVTNWGEOYPQU-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H22O4/c1-9(2)7-12(17)15(18)13(19-11(4)16)10(3)8-14(15,5)6/h7-8,13,18H,1-6H3/t13-,15+/m1/s1.
What are the key properties of [(1R,5R)-5-hydroxy-2,4,4-trimethyl-5-(3-methylbut-2-enoyl)cyclopent-2-en-1-yl] acetate?
[(1R,5R)-5-hydroxy-2,4,4-trimethyl-5-(3-methylbut-2-enoyl)cyclopent-2-en-1-yl] acetate has a molecular weight of 266.34 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-5-hydroxy-2,4,4-trimethyl-5-(3-methylbut-2-enoyl)cyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 163036759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).