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

C24H34O5 — CID 14264068

IUPAC[(1S,2R,3R,5R)-5-acetyloxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@H]([C@@H]2C(=O)C=C[C@H]2C)[C@H](/C(C)=C\CC=C(C)C)C[C@H]1OC(C)=O
InChIInChI=1S/C24H34O5/c1-14(2)8-7-9-15(3)19-12-22(29-18(6)26)20(13-28-17(5)25)24(19)23-16(4)10-11-21(23)27/h8-11,16,19-20,22-24H,7,12-13H2,1-6H3/b15-9-/t16-,19+,20+,22-,23+,24-/m1/s1
InChIKeyHFGVWWLMUPWMCM-DCXMRNKQSA-N
MW402.53 g/mol
LogP4.43
Rot. Bonds7

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

[(1S,2R,3R,5R)-5-acetyloxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate (PubChem CID 14264068) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [(1S,2R,3R,5R)-5-acetyloxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,3R,5R)-5-acetyloxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate
PubChem CID14264068
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[(1S,2R,3R,5R)-5-acetyloxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@H]([C@@H]2C(=O)C=C[C@H]2C)[C@H](/C(C)=C\CC=C(C)C)C[C@H]1OC(C)=O
InChIInChI=1S/C24H34O5/c1-14(2)8-7-9-15(3)19-12-22(29-18(6)26)20(13-28-17(5)25)24(19)23-16(4)10-11-21(23)27/h8-11,16,19-20,22-24H,7,12-13H2,1-6H3/b15-9-/t16-,19+,20+,22-,23+,24-/m1/s1
InChIKeyHFGVWWLMUPWMCM-DCXMRNKQSA-N
XLogP4.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,5R)-5-acetyloxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate?
The IUPAC name of [(1S,2R,3R,5R)-5-acetyloxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate (CID 14264068) is [(1S,2R,3R,5R)-5-acetyloxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate.
What is the SMILES notation for [(1S,2R,3R,5R)-5-acetyloxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate?
The canonical SMILES for [(1S,2R,3R,5R)-5-acetyloxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate is CC(=O)OC[C@@H]1[C@H]([C@@H]2C(=O)C=C[C@H]2C)[C@H](/C(C)=C\CC=C(C)C)C[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2R,3R,5R)-5-acetyloxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate?
The InChIKey is HFGVWWLMUPWMCM-DCXMRNKQSA-N. The full InChI is InChI=1S/C24H34O5/c1-14(2)8-7-9-15(3)19-12-22(29-18(6)26)20(13-28-17(5)25)24(19)23-16(4)10-11-21(23)27/h8-11,16,19-20,22-24H,7,12-13H2,1-6H3/b15-9-/t16-,19+,20+,22-,23+,24-/m1/s1.
What are the key properties of [(1S,2R,3R,5R)-5-acetyloxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate?
[(1S,2R,3R,5R)-5-acetyloxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate has a molecular weight of 402.53 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,5R)-5-acetyloxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate is sourced from PubChem (CID 14264068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).