[(1S,2R,3R,4R)-2-(hydroxymethyl)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-3-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl] acetate

C22H32O4 — CID 162916518

IUPAC[(1S,2R,3R,4R)-2-(hydroxymethyl)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-3-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](/C(C)=C\CC=C(C)C)[C@@H]([C@H]2C(=O)C=C[C@H]2C)[C@@H]1CO
InChIInChI=1S/C22H32O4/c1-13(2)7-6-8-14(3)17-11-20(26-16(5)24)18(12-23)22(17)21-15(4)9-10-19(21)25/h7-10,15,17-18,20-23H,6,11-12H2,1-5H3/b14-8-/t15-,17+,18-,20+,21-,22-/m1/s1
InChIKeyWFGCKJINCFXINO-ANWKZCKOSA-N
MW360.49 g/mol
LogP3.86
Rot. Bonds6

About [(1S,2R,3R,4R)-2-(hydroxymethyl)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-3-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl] acetate

[(1S,2R,3R,4R)-2-(hydroxymethyl)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-3-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl] acetate (PubChem CID 162916518) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(1S,2R,3R,4R)-2-(hydroxymethyl)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-3-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R,4R)-2-(hydroxymethyl)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-3-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl] acetate
PubChem CID162916518
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(1S,2R,3R,4R)-2-(hydroxymethyl)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-3-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](/C(C)=C\CC=C(C)C)[C@@H]([C@H]2C(=O)C=C[C@H]2C)[C@@H]1CO
InChIInChI=1S/C22H32O4/c1-13(2)7-6-8-14(3)17-11-20(26-16(5)24)18(12-23)22(17)21-15(4)9-10-19(21)25/h7-10,15,17-18,20-23H,6,11-12H2,1-5H3/b14-8-/t15-,17+,18-,20+,21-,22-/m1/s1
InChIKeyWFGCKJINCFXINO-ANWKZCKOSA-N
XLogP3.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,4R)-2-(hydroxymethyl)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-3-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R)-2-(hydroxymethyl)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-3-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl] acetate?
The IUPAC name of [(1S,2R,3R,4R)-2-(hydroxymethyl)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-3-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl] acetate (CID 162916518) is [(1S,2R,3R,4R)-2-(hydroxymethyl)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-3-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl] acetate.
What is the SMILES notation for [(1S,2R,3R,4R)-2-(hydroxymethyl)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-3-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl] acetate?
The canonical SMILES for [(1S,2R,3R,4R)-2-(hydroxymethyl)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-3-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl] acetate is CC(=O)O[C@H]1C[C@@H](/C(C)=C\CC=C(C)C)[C@@H]([C@H]2C(=O)C=C[C@H]2C)[C@@H]1CO.
What is the InChIKey of [(1S,2R,3R,4R)-2-(hydroxymethyl)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-3-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl] acetate?
The InChIKey is WFGCKJINCFXINO-ANWKZCKOSA-N. The full InChI is InChI=1S/C22H32O4/c1-13(2)7-6-8-14(3)17-11-20(26-16(5)24)18(12-23)22(17)21-15(4)9-10-19(21)25/h7-10,15,17-18,20-23H,6,11-12H2,1-5H3/b14-8-/t15-,17+,18-,20+,21-,22-/m1/s1.
What are the key properties of [(1S,2R,3R,4R)-2-(hydroxymethyl)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-3-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl] acetate?
[(1S,2R,3R,4R)-2-(hydroxymethyl)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-3-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl] acetate has a molecular weight of 360.49 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R)-2-(hydroxymethyl)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-3-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl] acetate is sourced from PubChem (CID 162916518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).