tert-butyl (E)-4-[(2S,4R,6R)-4-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-3-methoxy-6-methyloxan-2-yl]oxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate

C29H45IO10 — CID 134843441

About tert-butyl (E)-4-[(2S,4R,6R)-4-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-3-methoxy-6-methyloxan-2-yl]oxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate

tert-butyl (E)-4-[(2S,4R,6R)-4-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-3-methoxy-6-methyloxan-2-yl]oxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate (PubChem CID 134843441) has the molecular formula C29H45IO10 and a molecular weight of 680.57 g/mol. Its IUPAC name is tert-butyl (E)-4-[(2S,4R,6R)-4-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-3-methoxy-6-methyloxan-2-yl]oxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate.

Molecular Properties

• Compound Name: tert-butyl (E)-4-[(2S,4R,6R)-4-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-3-methoxy-6-methyloxan-2-yl]oxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate
• PubChem CID: 134843441
• Molecular Formula: C29H45IO10
• Molecular Weight: 680.57 g/mol
• Exact Mass: 680.21
• IUPAC Name: tert-butyl (E)-4-[(2S,4R,6R)-4-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-3-methoxy-6-methyloxan-2-yl]oxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate
• SMILES: CO[C@H]1[C@H](O[C@@H]2C[C@H](C/C=C/C(=O)OC(C)(C)C)O[C@H](C[C@@H](C)/C=C/I)C2)O[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C29H45IO10/c1-17(12-13-30)14-22-16-23(15-21(38-22)10-9-11-24(33)40-29(5,6)7)39-28-27(34-8)26(37-20(4)32)25(18(2)35-28)36-19(3)31/h9,11-13,17-18,21-23,25-28H,10,14-16H2,1-8H3/b11-9+,13-12+/t17-,18-,21-,22+,23+,25-,26+,27+,28-/m0/s1
• InChIKey: OQVOZPHZGQLHFF-HBIDLYDUSA-N
• XLogP: 4.81
• TPSA: 115.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.57
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-4-[(2S,4R,6R)-4-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-3-methoxy-6-methyloxan-2-yl]oxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate?

The IUPAC name of tert-butyl (E)-4-[(2S,4R,6R)-4-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-3-methoxy-6-methyloxan-2-yl]oxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate (CID 134843441) is tert-butyl (E)-4-[(2S,4R,6R)-4-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-3-methoxy-6-methyloxan-2-yl]oxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate.

What is the SMILES notation for tert-butyl (E)-4-[(2S,4R,6R)-4-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-3-methoxy-6-methyloxan-2-yl]oxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate?

The canonical SMILES for tert-butyl (E)-4-[(2S,4R,6R)-4-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-3-methoxy-6-methyloxan-2-yl]oxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate is CO[C@H]1[C@H](O[C@@H]2C[C@H](C/C=C/C(=O)OC(C)(C)C)O[C@H](C[C@@H](C)/C=C/I)C2)O[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of tert-butyl (E)-4-[(2S,4R,6R)-4-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-3-methoxy-6-methyloxan-2-yl]oxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate?

The InChIKey is OQVOZPHZGQLHFF-HBIDLYDUSA-N. The full InChI is InChI=1S/C29H45IO10/c1-17(12-13-30)14-22-16-23(15-21(38-22)10-9-11-24(33)40-29(5,6)7)39-28-27(34-8)26(37-20(4)32)25(18(2)35-28)36-19(3)31/h9,11-13,17-18,21-23,25-28H,10,14-16H2,1-8H3/b11-9+,13-12+/t17-,18-,21-,22+,23+,25-,26+,27+,28-/m0/s1.

What are the key properties of tert-butyl (E)-4-[(2S,4R,6R)-4-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-3-methoxy-6-methyloxan-2-yl]oxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate?

tert-butyl (E)-4-[(2S,4R,6R)-4-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-3-methoxy-6-methyloxan-2-yl]oxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate has a molecular weight of 680.57 g/mol, XLogP of 4.81, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E)-4-[(2S,4R,6R)-4-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-3-methoxy-6-methyloxan-2-yl]oxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate is sourced from PubChem (CID 134843441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).