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

C20H29IO3 — CID 57190145

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

(3S)-5-[(3R)-3-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-hydroxy-3-methylfuran-2-one (PubChem CID 57190145) has the molecular formula C20H29IO3 and a molecular weight of 444.35 g/mol. Its IUPAC name is (3S)-5-[(3R)-3-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-hydroxy-3-methylfuran-2-one.

Molecular Properties

• Compound Name: (3S)-5-[(3R)-3-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-hydroxy-3-methylfuran-2-one
• PubChem CID: 57190145
• Molecular Formula: C20H29IO3
• Molecular Weight: 444.35 g/mol
• Exact Mass: 444.12
• IUPAC Name: (3S)-5-[(3R)-3-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-hydroxy-3-methylfuran-2-one
• SMILES: C[C@H](CCC1=C[C@](C)(O)C(=O)O1)[C@H]1CCC2C(=CI)CCC[C@@]21C
• InChI: InChI=1S/C20H29IO3/c1-13(6-7-15-11-20(3,23)18(22)24-15)16-8-9-17-14(12-21)5-4-10-19(16,17)2/h11-13,16-17,23H,4-10H2,1-3H3/t13-,16-,17?,19-,20+/m1/s1
• InChIKey: MNXCDNPJKNBGIV-CKPWCGBLSA-N
• XLogP: 5.13
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.35
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-5-[(3R)-3-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-hydroxy-3-methylfuran-2-one (CID 57190145) is (3S)-5-[(3R)-3-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-hydroxy-3-methylfuran-2-one.

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

The canonical SMILES for (3S)-5-[(3R)-3-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-hydroxy-3-methylfuran-2-one is C[C@H](CCC1=C[C@](C)(O)C(=O)O1)[C@H]1CCC2C(=CI)CCC[C@@]21C.

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

The InChIKey is MNXCDNPJKNBGIV-CKPWCGBLSA-N. The full InChI is InChI=1S/C20H29IO3/c1-13(6-7-15-11-20(3,23)18(22)24-15)16-8-9-17-14(12-21)5-4-10-19(16,17)2/h11-13,16-17,23H,4-10H2,1-3H3/t13-,16-,17?,19-,20+/m1/s1.

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

(3S)-5-[(3R)-3-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-hydroxy-3-methylfuran-2-one has a molecular weight of 444.35 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-[(3R)-3-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-hydroxy-3-methylfuran-2-one is sourced from PubChem (CID 57190145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).