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

C22H30O4 — CID 11792732

IUPAC[(1R,2S,3R,4R)-2-formyl-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]1C=O
InChIInChI=1S/C22H30O4/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/h7-10,12,15,17-18,20-22H,6,11H2,1-5H3/b14-8-/t15-,17+,18-,20-,21-,22-/m1/s1
InChIKeyWKQRHRZRGKPYRA-KRUKFZIYSA-N
MW358.48 g/mol
LogP4.06
Rot. Bonds6

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

[(1R,2S,3R,4R)-2-formyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-3-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl] acetate (PubChem CID 11792732) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(1R,2S,3R,4R)-2-formyl-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[(1R,2S,3R,4R)-2-formyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-3-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl] acetate
PubChem CID11792732
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[(1R,2S,3R,4R)-2-formyl-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]1C=O
InChIInChI=1S/C22H30O4/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/h7-10,12,15,17-18,20-22H,6,11H2,1-5H3/b14-8-/t15-,17+,18-,20-,21-,22-/m1/s1
InChIKeyWKQRHRZRGKPYRA-KRUKFZIYSA-N
XLogP4.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R)-2-formyl-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 [(1R,2S,3R,4R)-2-formyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-3-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl] acetate (CID 11792732) is [(1R,2S,3R,4R)-2-formyl-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 [(1R,2S,3R,4R)-2-formyl-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 [(1R,2S,3R,4R)-2-formyl-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]1C=O.
What is the InChIKey of [(1R,2S,3R,4R)-2-formyl-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 WKQRHRZRGKPYRA-KRUKFZIYSA-N. The full InChI is InChI=1S/C22H30O4/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/h7-10,12,15,17-18,20-22H,6,11H2,1-5H3/b14-8-/t15-,17+,18-,20-,21-,22-/m1/s1.
What are the key properties of [(1R,2S,3R,4R)-2-formyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-3-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl] acetate?
[(1R,2S,3R,4R)-2-formyl-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 358.48 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R)-2-formyl-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 11792732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).