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

C22H30O4 — CID 23427037

IUPAC[(1R,2S,3R)-3-[(1S,5R)-2-formyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]-2-methyl-4-oxocyclopentyl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)[C@H]([C@H]2C(C=O)=CC[C@H]2/C(C)=C\CC=C(C)C)[C@@H]1C
InChIInChI=1S/C22H30O4/c1-13(2)7-6-8-14(3)18-10-9-17(12-23)22(18)21-15(4)20(11-19(21)25)26-16(5)24/h7-9,12,15,18,20-22H,6,10-11H2,1-5H3/b14-8-/t15-,18+,20-,21-,22+/m1/s1
InChIKeyMKCNQEVJTWJBPS-ZPCNDAKOSA-N
MW358.48 g/mol
LogP4.21
Rot. Bonds6

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

[(1R,2S,3R)-3-[(1S,5R)-2-formyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]-2-methyl-4-oxocyclopentyl] acetate (PubChem CID 23427037) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(1R,2S,3R)-3-[(1S,5R)-2-formyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]-2-methyl-4-oxocyclopentyl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R)-3-[(1S,5R)-2-formyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]-2-methyl-4-oxocyclopentyl] acetate
PubChem CID23427037
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[(1R,2S,3R)-3-[(1S,5R)-2-formyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]-2-methyl-4-oxocyclopentyl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)[C@H]([C@H]2C(C=O)=CC[C@H]2/C(C)=C\CC=C(C)C)[C@@H]1C
InChIInChI=1S/C22H30O4/c1-13(2)7-6-8-14(3)18-10-9-17(12-23)22(18)21-15(4)20(11-19(21)25)26-16(5)24/h7-9,12,15,18,20-22H,6,10-11H2,1-5H3/b14-8-/t15-,18+,20-,21-,22+/m1/s1
InChIKeyMKCNQEVJTWJBPS-ZPCNDAKOSA-N
XLogP4.21
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 ≤ 54.21
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)-3-[(1S,5R)-2-formyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]-2-methyl-4-oxocyclopentyl] acetate?
The IUPAC name of [(1R,2S,3R)-3-[(1S,5R)-2-formyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]-2-methyl-4-oxocyclopentyl] acetate (CID 23427037) is [(1R,2S,3R)-3-[(1S,5R)-2-formyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]-2-methyl-4-oxocyclopentyl] acetate.
What is the SMILES notation for [(1R,2S,3R)-3-[(1S,5R)-2-formyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]-2-methyl-4-oxocyclopentyl] acetate?
The canonical SMILES for [(1R,2S,3R)-3-[(1S,5R)-2-formyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]-2-methyl-4-oxocyclopentyl] acetate is CC(=O)O[C@@H]1CC(=O)[C@H]([C@H]2C(C=O)=CC[C@H]2/C(C)=C\CC=C(C)C)[C@@H]1C.
What is the InChIKey of [(1R,2S,3R)-3-[(1S,5R)-2-formyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]-2-methyl-4-oxocyclopentyl] acetate?
The InChIKey is MKCNQEVJTWJBPS-ZPCNDAKOSA-N. The full InChI is InChI=1S/C22H30O4/c1-13(2)7-6-8-14(3)18-10-9-17(12-23)22(18)21-15(4)20(11-19(21)25)26-16(5)24/h7-9,12,15,18,20-22H,6,10-11H2,1-5H3/b14-8-/t15-,18+,20-,21-,22+/m1/s1.
What are the key properties of [(1R,2S,3R)-3-[(1S,5R)-2-formyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]-2-methyl-4-oxocyclopentyl] acetate?
[(1R,2S,3R)-3-[(1S,5R)-2-formyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]-2-methyl-4-oxocyclopentyl] acetate has a molecular weight of 358.48 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R)-3-[(1S,5R)-2-formyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]-2-methyl-4-oxocyclopentyl] acetate is sourced from PubChem (CID 23427037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).