[(1S,3aS,4S,5S,7aS)-5-acetyl-4-[2-[(4S)-4-acetyloxycyclopenten-1-yl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate

C23H34O5 — CID 101404192

IUPAC[(1S,3aS,4S,5S,7aS)-5-acetyl-4-[2-[(4S)-4-acetyloxycyclopenten-1-yl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
SMILESCC(=O)O[C@H]1CC=C(CC[C@@H]2[C@@H](C(C)=O)CC[C@]3(C)[C@@H](OC(C)=O)CC[C@@H]23)C1
InChIInChI=1S/C23H34O5/c1-14(24)19-11-12-23(4)21(9-10-22(23)28-16(3)26)20(19)8-6-17-5-7-18(13-17)27-15(2)25/h5,18-22H,6-13H2,1-4H3/t18-,19+,20+,21-,22-,23-/m0/s1
InChIKeyAGQMNWHUOKEGGZ-GOMYTPFNSA-N
MW390.52 g/mol
LogP4.38
Rot. Bonds6

About [(1S,3aS,4S,5S,7aS)-5-acetyl-4-[2-[(4S)-4-acetyloxycyclopenten-1-yl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate

[(1S,3aS,4S,5S,7aS)-5-acetyl-4-[2-[(4S)-4-acetyloxycyclopenten-1-yl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate (PubChem CID 101404192) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is [(1S,3aS,4S,5S,7aS)-5-acetyl-4-[2-[(4S)-4-acetyloxycyclopenten-1-yl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate.

Molecular Properties

Compound Name[(1S,3aS,4S,5S,7aS)-5-acetyl-4-[2-[(4S)-4-acetyloxycyclopenten-1-yl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
PubChem CID101404192
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name[(1S,3aS,4S,5S,7aS)-5-acetyl-4-[2-[(4S)-4-acetyloxycyclopenten-1-yl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
SMILESCC(=O)O[C@H]1CC=C(CC[C@@H]2[C@@H](C(C)=O)CC[C@]3(C)[C@@H](OC(C)=O)CC[C@@H]23)C1
InChIInChI=1S/C23H34O5/c1-14(24)19-11-12-23(4)21(9-10-22(23)28-16(3)26)20(19)8-6-17-5-7-18(13-17)27-15(2)25/h5,18-22H,6-13H2,1-4H3/t18-,19+,20+,21-,22-,23-/m0/s1
InChIKeyAGQMNWHUOKEGGZ-GOMYTPFNSA-N
XLogP4.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,3aS,4S,5S,7aS)-5-acetyl-4-[2-[(4S)-4-acetyloxycyclopenten-1-yl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3aS,4S,5S,7aS)-5-acetyl-4-[2-[(4S)-4-acetyloxycyclopenten-1-yl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate?
The IUPAC name of [(1S,3aS,4S,5S,7aS)-5-acetyl-4-[2-[(4S)-4-acetyloxycyclopenten-1-yl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate (CID 101404192) is [(1S,3aS,4S,5S,7aS)-5-acetyl-4-[2-[(4S)-4-acetyloxycyclopenten-1-yl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate.
What is the SMILES notation for [(1S,3aS,4S,5S,7aS)-5-acetyl-4-[2-[(4S)-4-acetyloxycyclopenten-1-yl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate?
The canonical SMILES for [(1S,3aS,4S,5S,7aS)-5-acetyl-4-[2-[(4S)-4-acetyloxycyclopenten-1-yl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate is CC(=O)O[C@H]1CC=C(CC[C@@H]2[C@@H](C(C)=O)CC[C@]3(C)[C@@H](OC(C)=O)CC[C@@H]23)C1.
What is the InChIKey of [(1S,3aS,4S,5S,7aS)-5-acetyl-4-[2-[(4S)-4-acetyloxycyclopenten-1-yl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate?
The InChIKey is AGQMNWHUOKEGGZ-GOMYTPFNSA-N. The full InChI is InChI=1S/C23H34O5/c1-14(24)19-11-12-23(4)21(9-10-22(23)28-16(3)26)20(19)8-6-17-5-7-18(13-17)27-15(2)25/h5,18-22H,6-13H2,1-4H3/t18-,19+,20+,21-,22-,23-/m0/s1.
What are the key properties of [(1S,3aS,4S,5S,7aS)-5-acetyl-4-[2-[(4S)-4-acetyloxycyclopenten-1-yl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate?
[(1S,3aS,4S,5S,7aS)-5-acetyl-4-[2-[(4S)-4-acetyloxycyclopenten-1-yl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate has a molecular weight of 390.52 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,4S,5S,7aS)-5-acetyl-4-[2-[(4S)-4-acetyloxycyclopenten-1-yl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate is sourced from PubChem (CID 101404192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).