[(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-6-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2-(iodooxymethyl)oxan-4-yl] hypoiodite

C33H48I2O10 — CID 170368879

About [(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-6-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2-(iodooxymethyl)oxan-4-yl] hypoiodite

[(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-6-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2-(iodooxymethyl)oxan-4-yl] hypoiodite (PubChem CID 170368879) has the molecular formula C33H48I2O10 and a molecular weight of 858.54 g/mol. Its IUPAC name is [(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-6-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2-(iodooxymethyl)oxan-4-yl] hypoiodite.

Molecular Properties

• Compound Name: [(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-6-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2-(iodooxymethyl)oxan-4-yl] hypoiodite
• PubChem CID: 170368879
• Molecular Formula: C33H48I2O10
• Molecular Weight: 858.54 g/mol
• Exact Mass: 858.13
• IUPAC Name: [(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-6-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2-(iodooxymethyl)oxan-4-yl] hypoiodite
• SMILES: CCCCCc1cc(O[C@H]2C[C@@H](O)[C@H](O[C@H]3C[C@@H](OI)[C@H](O)[C@@H](COI)O3)[C@@H](CO)O2)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
• InChI: InChI=1S/C33H48I2O10/c1-5-6-7-8-19-12-23(30-20-11-18(2)9-10-21(20)33(3,4)44-24(30)13-19)40-28-14-22(37)32(26(16-36)41-28)43-29-15-25(45-35)31(38)27(42-29)17-39-34/h11-13,20-22,25-29,31-32,36-38H,5-10,14-17H2,1-4H3/t20-,21-,22-,25-,26-,27-,28-,29+,31+,32+/m1/s1
• InChIKey: ABBFMDNOIMXOKM-WZFDZGQYSA-N
• XLogP: 5.84
• TPSA: 125.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.54
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-6-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2-(iodooxymethyl)oxan-4-yl] hypoiodite?

The IUPAC name of [(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-6-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2-(iodooxymethyl)oxan-4-yl] hypoiodite (CID 170368879) is [(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-6-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2-(iodooxymethyl)oxan-4-yl] hypoiodite.

What is the SMILES notation for [(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-6-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2-(iodooxymethyl)oxan-4-yl] hypoiodite?

The canonical SMILES for [(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-6-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2-(iodooxymethyl)oxan-4-yl] hypoiodite is CCCCCc1cc(O[C@H]2C[C@@H](O)[C@H](O[C@H]3C[C@@H](OI)[C@H](O)[C@@H](COI)O3)[C@@H](CO)O2)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.

What is the InChIKey of [(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-6-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2-(iodooxymethyl)oxan-4-yl] hypoiodite?

The InChIKey is ABBFMDNOIMXOKM-WZFDZGQYSA-N. The full InChI is InChI=1S/C33H48I2O10/c1-5-6-7-8-19-12-23(30-20-11-18(2)9-10-21(20)33(3,4)44-24(30)13-19)40-28-14-22(37)32(26(16-36)41-28)43-29-15-25(45-35)31(38)27(42-29)17-39-34/h11-13,20-22,25-29,31-32,36-38H,5-10,14-17H2,1-4H3/t20-,21-,22-,25-,26-,27-,28-,29+,31+,32+/m1/s1.

What are the key properties of [(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-6-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2-(iodooxymethyl)oxan-4-yl] hypoiodite?

[(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-6-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2-(iodooxymethyl)oxan-4-yl] hypoiodite has a molecular weight of 858.54 g/mol, XLogP of 5.84, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-6-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2-(iodooxymethyl)oxan-4-yl] hypoiodite is sourced from PubChem (CID 170368879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).