[(5R)-5-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-5-methyl-3-oxocyclopenten-1-yl]methyl acetate

C17H24O4 — CID 139585341

IUPAC[(5R)-5-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-5-methyl-3-oxocyclopenten-1-yl]methyl acetate
SMILESCC(=O)OCC1=CC(=O)C[C@]1(C)[C@]1(C)C=C[C@@](C)(O)CC1
InChIInChI=1S/C17H24O4/c1-12(18)21-11-13-9-14(19)10-17(13,4)15(2)5-7-16(3,20)8-6-15/h5,7,9,20H,6,8,10-11H2,1-4H3/t15-,16-,17+/m1/s1
InChIKeyVCGVOHWRPQACBE-ZACQAIPSSA-N
MW292.38 g/mol
LogP2.56
Rot. Bonds3

About [(5R)-5-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-5-methyl-3-oxocyclopenten-1-yl]methyl acetate

[(5R)-5-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-5-methyl-3-oxocyclopenten-1-yl]methyl acetate (PubChem CID 139585341) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(5R)-5-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-5-methyl-3-oxocyclopenten-1-yl]methyl acetate.

Molecular Properties

Compound Name[(5R)-5-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-5-methyl-3-oxocyclopenten-1-yl]methyl acetate
PubChem CID139585341
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(5R)-5-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-5-methyl-3-oxocyclopenten-1-yl]methyl acetate
SMILESCC(=O)OCC1=CC(=O)C[C@]1(C)[C@]1(C)C=C[C@@](C)(O)CC1
InChIInChI=1S/C17H24O4/c1-12(18)21-11-13-9-14(19)10-17(13,4)15(2)5-7-16(3,20)8-6-15/h5,7,9,20H,6,8,10-11H2,1-4H3/t15-,16-,17+/m1/s1
InChIKeyVCGVOHWRPQACBE-ZACQAIPSSA-N
XLogP2.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5R)-5-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-5-methyl-3-oxocyclopenten-1-yl]methyl acetate?
The IUPAC name of [(5R)-5-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-5-methyl-3-oxocyclopenten-1-yl]methyl acetate (CID 139585341) is [(5R)-5-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-5-methyl-3-oxocyclopenten-1-yl]methyl acetate.
What is the SMILES notation for [(5R)-5-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-5-methyl-3-oxocyclopenten-1-yl]methyl acetate?
The canonical SMILES for [(5R)-5-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-5-methyl-3-oxocyclopenten-1-yl]methyl acetate is CC(=O)OCC1=CC(=O)C[C@]1(C)[C@]1(C)C=C[C@@](C)(O)CC1.
What is the InChIKey of [(5R)-5-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-5-methyl-3-oxocyclopenten-1-yl]methyl acetate?
The InChIKey is VCGVOHWRPQACBE-ZACQAIPSSA-N. The full InChI is InChI=1S/C17H24O4/c1-12(18)21-11-13-9-14(19)10-17(13,4)15(2)5-7-16(3,20)8-6-15/h5,7,9,20H,6,8,10-11H2,1-4H3/t15-,16-,17+/m1/s1.
What are the key properties of [(5R)-5-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-5-methyl-3-oxocyclopenten-1-yl]methyl acetate?
[(5R)-5-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-5-methyl-3-oxocyclopenten-1-yl]methyl acetate has a molecular weight of 292.38 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-5-methyl-3-oxocyclopenten-1-yl]methyl acetate is sourced from PubChem (CID 139585341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).