[3-acetyloxy-5-iodo-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C20H31IO6 — CID 146164668

About [3-acetyloxy-5-iodo-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[3-acetyloxy-5-iodo-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 146164668) has the molecular formula C20H31IO6 and a molecular weight of 494.37 g/mol. Its IUPAC name is [3-acetyloxy-5-iodo-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3-acetyloxy-5-iodo-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
• PubChem CID: 146164668
• Molecular Formula: C20H31IO6
• Molecular Weight: 494.37 g/mol
• Exact Mass: 494.12
• IUPAC Name: [3-acetyloxy-5-iodo-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)C(I)=CC1OC(C)=O
• InChI: InChI=1S/C20H31IO6/c1-11(2)15-7-6-12(3)8-17(15)26-20-16(21)9-18(25-14(5)23)19(27-20)10-24-13(4)22/h9,11-12,15,17-20H,6-8,10H2,1-5H3/t12-,15+,17-,18?,19?,20?/m1/s1
• InChIKey: BHWQTBFBURKEPZ-NWIAXJMMSA-N
• XLogP: 4.00
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.37
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-5-iodo-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

The IUPAC name of [3-acetyloxy-5-iodo-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 146164668) is [3-acetyloxy-5-iodo-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

What is the SMILES notation for [3-acetyloxy-5-iodo-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

The canonical SMILES for [3-acetyloxy-5-iodo-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OCC1OC(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)C(I)=CC1OC(C)=O.

What is the InChIKey of [3-acetyloxy-5-iodo-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

The InChIKey is BHWQTBFBURKEPZ-NWIAXJMMSA-N. The full InChI is InChI=1S/C20H31IO6/c1-11(2)15-7-6-12(3)8-17(15)26-20-16(21)9-18(25-14(5)23)19(27-20)10-24-13(4)22/h9,11-12,15,17-20H,6-8,10H2,1-5H3/t12-,15+,17-,18?,19?,20?/m1/s1.

What are the key properties of [3-acetyloxy-5-iodo-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

[3-acetyloxy-5-iodo-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 494.37 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyloxy-5-iodo-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 146164668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).