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

C24H34O6 — CID 10788170

IUPAC[(1R,2S,3R,4R)-3-[(1R,2S,3S)-3-acetyloxy-2-methyl-5-oxocyclopentyl]-2-formyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl] acetate
SMILESCC(=O)O[C@H]1CC(=O)[C@H]([C@H]2[C@H](C=O)[C@H](OC(C)=O)C[C@H]2/C(C)=C\CC=C(C)C)[C@@H]1C
InChIInChI=1S/C24H34O6/c1-13(2)8-7-9-14(3)18-10-22(30-17(6)27)19(12-25)24(18)23-15(4)21(11-20(23)28)29-16(5)26/h8-9,12,15,18-19,21-24H,7,10-11H2,1-6H3/b14-9-/t15-,18+,19-,21+,22-,23-,24-/m1/s1
InChIKeyFKIQYVQHXPZBHS-IJDGTOCUSA-N
MW418.53 g/mol
LogP3.83
Rot. Bonds7

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

[(1R,2S,3R,4R)-3-[(1R,2S,3S)-3-acetyloxy-2-methyl-5-oxocyclopentyl]-2-formyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl] acetate (PubChem CID 10788170) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is [(1R,2S,3R,4R)-3-[(1R,2S,3S)-3-acetyloxy-2-methyl-5-oxocyclopentyl]-2-formyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,4R)-3-[(1R,2S,3S)-3-acetyloxy-2-methyl-5-oxocyclopentyl]-2-formyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl] acetate
PubChem CID10788170
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name[(1R,2S,3R,4R)-3-[(1R,2S,3S)-3-acetyloxy-2-methyl-5-oxocyclopentyl]-2-formyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl] acetate
SMILESCC(=O)O[C@H]1CC(=O)[C@H]([C@H]2[C@H](C=O)[C@H](OC(C)=O)C[C@H]2/C(C)=C\CC=C(C)C)[C@@H]1C
InChIInChI=1S/C24H34O6/c1-13(2)8-7-9-14(3)18-10-22(30-17(6)27)19(12-25)24(18)23-15(4)21(11-20(23)28)29-16(5)26/h8-9,12,15,18-19,21-24H,7,10-11H2,1-6H3/b14-9-/t15-,18+,19-,21+,22-,23-,24-/m1/s1
InChIKeyFKIQYVQHXPZBHS-IJDGTOCUSA-N
XLogP3.83
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R)-3-[(1R,2S,3S)-3-acetyloxy-2-methyl-5-oxocyclopentyl]-2-formyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl] acetate?
The IUPAC name of [(1R,2S,3R,4R)-3-[(1R,2S,3S)-3-acetyloxy-2-methyl-5-oxocyclopentyl]-2-formyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl] acetate (CID 10788170) is [(1R,2S,3R,4R)-3-[(1R,2S,3S)-3-acetyloxy-2-methyl-5-oxocyclopentyl]-2-formyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl] acetate.
What is the SMILES notation for [(1R,2S,3R,4R)-3-[(1R,2S,3S)-3-acetyloxy-2-methyl-5-oxocyclopentyl]-2-formyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl] acetate?
The canonical SMILES for [(1R,2S,3R,4R)-3-[(1R,2S,3S)-3-acetyloxy-2-methyl-5-oxocyclopentyl]-2-formyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl] acetate is CC(=O)O[C@H]1CC(=O)[C@H]([C@H]2[C@H](C=O)[C@H](OC(C)=O)C[C@H]2/C(C)=C\CC=C(C)C)[C@@H]1C.
What is the InChIKey of [(1R,2S,3R,4R)-3-[(1R,2S,3S)-3-acetyloxy-2-methyl-5-oxocyclopentyl]-2-formyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl] acetate?
The InChIKey is FKIQYVQHXPZBHS-IJDGTOCUSA-N. The full InChI is InChI=1S/C24H34O6/c1-13(2)8-7-9-14(3)18-10-22(30-17(6)27)19(12-25)24(18)23-15(4)21(11-20(23)28)29-16(5)26/h8-9,12,15,18-19,21-24H,7,10-11H2,1-6H3/b14-9-/t15-,18+,19-,21+,22-,23-,24-/m1/s1.
What are the key properties of [(1R,2S,3R,4R)-3-[(1R,2S,3S)-3-acetyloxy-2-methyl-5-oxocyclopentyl]-2-formyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl] acetate?
[(1R,2S,3R,4R)-3-[(1R,2S,3S)-3-acetyloxy-2-methyl-5-oxocyclopentyl]-2-formyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl] acetate has a molecular weight of 418.53 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R)-3-[(1R,2S,3S)-3-acetyloxy-2-methyl-5-oxocyclopentyl]-2-formyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl] acetate is sourced from PubChem (CID 10788170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).