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

C22H32O5 — CID 23427038

IUPAC[(1S,2S,3R)-3-[(1R,2S,3R,5R)-2-formyl-3-hydroxy-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-2-methyl-4-oxocyclopentyl] acetate
SMILESCC(=O)O[C@H]1CC(=O)[C@H]([C@H]2[C@H](C=O)[C@H](O)C[C@H]2/C(C)=C\CC=C(C)C)[C@@H]1C
InChIInChI=1S/C22H32O5/c1-12(2)7-6-8-13(3)16-9-18(25)17(11-23)22(16)21-14(4)20(10-19(21)26)27-15(5)24/h7-8,11,14,16-18,20-22,25H,6,9-10H2,1-5H3/b13-8-/t14-,16+,17-,18-,20+,21-,22-/m1/s1
InChIKeyHJHGIJNGBVVBMA-FOKHPXKDSA-N
MW376.49 g/mol
LogP3.26
Rot. Bonds6

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

[(1S,2S,3R)-3-[(1R,2S,3R,5R)-2-formyl-3-hydroxy-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-2-methyl-4-oxocyclopentyl] acetate (PubChem CID 23427038) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(1S,2S,3R)-3-[(1R,2S,3R,5R)-2-formyl-3-hydroxy-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-2-methyl-4-oxocyclopentyl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R)-3-[(1R,2S,3R,5R)-2-formyl-3-hydroxy-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-2-methyl-4-oxocyclopentyl] acetate
PubChem CID23427038
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[(1S,2S,3R)-3-[(1R,2S,3R,5R)-2-formyl-3-hydroxy-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-2-methyl-4-oxocyclopentyl] acetate
SMILESCC(=O)O[C@H]1CC(=O)[C@H]([C@H]2[C@H](C=O)[C@H](O)C[C@H]2/C(C)=C\CC=C(C)C)[C@@H]1C
InChIInChI=1S/C22H32O5/c1-12(2)7-6-8-13(3)16-9-18(25)17(11-23)22(16)21-14(4)20(10-19(21)26)27-15(5)24/h7-8,11,14,16-18,20-22,25H,6,9-10H2,1-5H3/b13-8-/t14-,16+,17-,18-,20+,21-,22-/m1/s1
InChIKeyHJHGIJNGBVVBMA-FOKHPXKDSA-N
XLogP3.26
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(1S,2S,3R)-3-[(1R,2S,3R,5R)-2-formyl-3-hydroxy-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-2-methyl-4-oxocyclopentyl] acetate?
The IUPAC name of [(1S,2S,3R)-3-[(1R,2S,3R,5R)-2-formyl-3-hydroxy-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-2-methyl-4-oxocyclopentyl] acetate (CID 23427038) is [(1S,2S,3R)-3-[(1R,2S,3R,5R)-2-formyl-3-hydroxy-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-2-methyl-4-oxocyclopentyl] acetate.
What is the SMILES notation for [(1S,2S,3R)-3-[(1R,2S,3R,5R)-2-formyl-3-hydroxy-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-2-methyl-4-oxocyclopentyl] acetate?
The canonical SMILES for [(1S,2S,3R)-3-[(1R,2S,3R,5R)-2-formyl-3-hydroxy-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-2-methyl-4-oxocyclopentyl] acetate is CC(=O)O[C@H]1CC(=O)[C@H]([C@H]2[C@H](C=O)[C@H](O)C[C@H]2/C(C)=C\CC=C(C)C)[C@@H]1C.
What is the InChIKey of [(1S,2S,3R)-3-[(1R,2S,3R,5R)-2-formyl-3-hydroxy-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-2-methyl-4-oxocyclopentyl] acetate?
The InChIKey is HJHGIJNGBVVBMA-FOKHPXKDSA-N. The full InChI is InChI=1S/C22H32O5/c1-12(2)7-6-8-13(3)16-9-18(25)17(11-23)22(16)21-14(4)20(10-19(21)26)27-15(5)24/h7-8,11,14,16-18,20-22,25H,6,9-10H2,1-5H3/b13-8-/t14-,16+,17-,18-,20+,21-,22-/m1/s1.
What are the key properties of [(1S,2S,3R)-3-[(1R,2S,3R,5R)-2-formyl-3-hydroxy-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-2-methyl-4-oxocyclopentyl] acetate?
[(1S,2S,3R)-3-[(1R,2S,3R,5R)-2-formyl-3-hydroxy-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-2-methyl-4-oxocyclopentyl] acetate has a molecular weight of 376.49 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R)-3-[(1R,2S,3R,5R)-2-formyl-3-hydroxy-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-2-methyl-4-oxocyclopentyl] acetate is sourced from PubChem (CID 23427038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).