(3S,5R)-5-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methyloxolan-2-one

C19H29IO2 — CID 70216088

About (3S,5R)-5-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methyloxolan-2-one

(3S,5R)-5-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methyloxolan-2-one (PubChem CID 70216088) has the molecular formula C19H29IO2 and a molecular weight of 416.34 g/mol. Its IUPAC name is (3S,5R)-5-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methyloxolan-2-one.

Molecular Properties

• Compound Name: (3S,5R)-5-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methyloxolan-2-one
• PubChem CID: 70216088
• Molecular Formula: C19H29IO2
• Molecular Weight: 416.34 g/mol
• Exact Mass: 416.12
• IUPAC Name: (3S,5R)-5-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methyloxolan-2-one
• SMILES: C[C@H](C[C@@H]1C[C@H](C)C(=O)O1)[C@H]1CCC2C(=CI)CCC[C@@]21C
• InChI: InChI=1S/C19H29IO2/c1-12(9-15-10-13(2)18(21)22-15)16-6-7-17-14(11-20)5-4-8-19(16,17)3/h11-13,15-17H,4-10H2,1-3H3/t12-,13+,15-,16-,17?,19-/m1/s1
• InChIKey: LHMNRCGFPBJVGV-NSGSNIPRSA-N
• XLogP: 5.50
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.34
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methyloxolan-2-one?

The IUPAC name of (3S,5R)-5-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methyloxolan-2-one (CID 70216088) is (3S,5R)-5-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methyloxolan-2-one.

What is the SMILES notation for (3S,5R)-5-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methyloxolan-2-one?

The canonical SMILES for (3S,5R)-5-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methyloxolan-2-one is C[C@H](C[C@@H]1C[C@H](C)C(=O)O1)[C@H]1CCC2C(=CI)CCC[C@@]21C.

What is the InChIKey of (3S,5R)-5-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methyloxolan-2-one?

The InChIKey is LHMNRCGFPBJVGV-NSGSNIPRSA-N. The full InChI is InChI=1S/C19H29IO2/c1-12(9-15-10-13(2)18(21)22-15)16-6-7-17-14(11-20)5-4-8-19(16,17)3/h11-13,15-17H,4-10H2,1-3H3/t12-,13+,15-,16-,17?,19-/m1/s1.

What are the key properties of (3S,5R)-5-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methyloxolan-2-one?

(3S,5R)-5-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methyloxolan-2-one has a molecular weight of 416.34 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-5-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methyloxolan-2-one is sourced from PubChem (CID 70216088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).