[(1S,4R)-4-[(1S,3aS,4S,5S,7aS)-1-[(1S)-1-acetyloxyethyl]-4-(iodomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-(formyloxymethyl)-3-oxocyclohexyl] acetate

C25H37IO7 — CID 10897129

About [(1S,4R)-4-[(1S,3aS,4S,5S,7aS)-1-[(1S)-1-acetyloxyethyl]-4-(iodomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-(formyloxymethyl)-3-oxocyclohexyl] acetate

[(1S,4R)-4-[(1S,3aS,4S,5S,7aS)-1-[(1S)-1-acetyloxyethyl]-4-(iodomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-(formyloxymethyl)-3-oxocyclohexyl] acetate (PubChem CID 10897129) has the molecular formula C25H37IO7 and a molecular weight of 576.47 g/mol. Its IUPAC name is [(1S,4R)-4-[(1S,3aS,4S,5S,7aS)-1-[(1S)-1-acetyloxyethyl]-4-(iodomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-(formyloxymethyl)-3-oxocyclohexyl] acetate.

Molecular Properties

• Compound Name: [(1S,4R)-4-[(1S,3aS,4S,5S,7aS)-1-[(1S)-1-acetyloxyethyl]-4-(iodomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-(formyloxymethyl)-3-oxocyclohexyl] acetate
• PubChem CID: 10897129
• Molecular Formula: C25H37IO7
• Molecular Weight: 576.47 g/mol
• Exact Mass: 576.16
• IUPAC Name: [(1S,4R)-4-[(1S,3aS,4S,5S,7aS)-1-[(1S)-1-acetyloxyethyl]-4-(iodomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-(formyloxymethyl)-3-oxocyclohexyl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@](COC=O)([C@H]2CC[C@]3(C)[C@@H]([C@H](C)OC(C)=O)CC[C@H]3[C@@H]2CI)C(=O)C1
• InChI: InChI=1S/C25H37IO7/c1-15(32-16(2)28)20-5-6-21-19(12-26)22(8-9-24(20,21)4)25(13-31-14-27)10-7-18(11-23(25)30)33-17(3)29/h14-15,18-22H,5-13H2,1-4H3/t15-,18-,19-,20+,21-,22-,24+,25-/m0/s1
• InChIKey: CHSNJSYCNOPFCE-HVUJHLGXSA-N
• XLogP: 4.28
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.47
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-[(1S,3aS,4S,5S,7aS)-1-[(1S)-1-acetyloxyethyl]-4-(iodomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-(formyloxymethyl)-3-oxocyclohexyl] acetate?

The IUPAC name of [(1S,4R)-4-[(1S,3aS,4S,5S,7aS)-1-[(1S)-1-acetyloxyethyl]-4-(iodomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-(formyloxymethyl)-3-oxocyclohexyl] acetate (CID 10897129) is [(1S,4R)-4-[(1S,3aS,4S,5S,7aS)-1-[(1S)-1-acetyloxyethyl]-4-(iodomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-(formyloxymethyl)-3-oxocyclohexyl] acetate.

What is the SMILES notation for [(1S,4R)-4-[(1S,3aS,4S,5S,7aS)-1-[(1S)-1-acetyloxyethyl]-4-(iodomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-(formyloxymethyl)-3-oxocyclohexyl] acetate?

The canonical SMILES for [(1S,4R)-4-[(1S,3aS,4S,5S,7aS)-1-[(1S)-1-acetyloxyethyl]-4-(iodomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-(formyloxymethyl)-3-oxocyclohexyl] acetate is CC(=O)O[C@H]1CC[C@](COC=O)([C@H]2CC[C@]3(C)[C@@H]([C@H](C)OC(C)=O)CC[C@H]3[C@@H]2CI)C(=O)C1.

What is the InChIKey of [(1S,4R)-4-[(1S,3aS,4S,5S,7aS)-1-[(1S)-1-acetyloxyethyl]-4-(iodomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-(formyloxymethyl)-3-oxocyclohexyl] acetate?

The InChIKey is CHSNJSYCNOPFCE-HVUJHLGXSA-N. The full InChI is InChI=1S/C25H37IO7/c1-15(32-16(2)28)20-5-6-21-19(12-26)22(8-9-24(20,21)4)25(13-31-14-27)10-7-18(11-23(25)30)33-17(3)29/h14-15,18-22H,5-13H2,1-4H3/t15-,18-,19-,20+,21-,22-,24+,25-/m0/s1.

What are the key properties of [(1S,4R)-4-[(1S,3aS,4S,5S,7aS)-1-[(1S)-1-acetyloxyethyl]-4-(iodomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-(formyloxymethyl)-3-oxocyclohexyl] acetate?

[(1S,4R)-4-[(1S,3aS,4S,5S,7aS)-1-[(1S)-1-acetyloxyethyl]-4-(iodomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-(formyloxymethyl)-3-oxocyclohexyl] acetate has a molecular weight of 576.47 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R)-4-[(1S,3aS,4S,5S,7aS)-1-[(1S)-1-acetyloxyethyl]-4-(iodomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-(formyloxymethyl)-3-oxocyclohexyl] acetate is sourced from PubChem (CID 10897129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).