(E,2R,3R,4S,6S,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-7-hydroxy-11-iodo-4,6,8-trimethylundec-10-en-5-one

C39H79IO6Si3 — CID 11040198

About (E,2R,3R,4S,6S,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-7-hydroxy-11-iodo-4,6,8-trimethylundec-10-en-5-one

(E,2R,3R,4S,6S,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-7-hydroxy-11-iodo-4,6,8-trimethylundec-10-en-5-one (PubChem CID 11040198) has the molecular formula C39H79IO6Si3 and a molecular weight of 855.22 g/mol. Its IUPAC name is (E,2R,3R,4S,6S,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-7-hydroxy-11-iodo-4,6,8-trimethylundec-10-en-5-one.

Molecular Properties

• Compound Name: (E,2R,3R,4S,6S,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-7-hydroxy-11-iodo-4,6,8-trimethylundec-10-en-5-one
• PubChem CID: 11040198
• Molecular Formula: C39H79IO6Si3
• Molecular Weight: 855.22 g/mol
• Exact Mass: 854.42
• IUPAC Name: (E,2R,3R,4S,6S,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-7-hydroxy-11-iodo-4,6,8-trimethylundec-10-en-5-one
• SMILES: CC(C)[Si]1(C(C)C)O[C@@H]([C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@@H](C)[C@@H](O)[C@H](C)C/C=C/I)[C@@H](C)[C@@H]([C@@H](C)CO[Si](C)(C)C(C)(C)C)O1
• InChI: InChI=1S/C39H79IO6Si3/c1-25(2)49(26(3)4)45-35(28(6)24-43-47(17,18)38(11,12)13)31(9)37(46-49)32(10)36(44-48(19,20)39(14,15)16)30(8)34(42)29(7)33(41)27(5)22-21-23-40/h21,23,25-33,35-37,41H,22,24H2,1-20H3/b23-21+/t27-,28+,29+,30-,31+,32-,33+,35-,36+,37-/m1/s1
• InChIKey: QERJBWZTZTTWCL-SJHXDPKBSA-N
• XLogP: 11.53
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.22
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2R,3R,4S,6S,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-7-hydroxy-11-iodo-4,6,8-trimethylundec-10-en-5-one?

The IUPAC name of (E,2R,3R,4S,6S,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-7-hydroxy-11-iodo-4,6,8-trimethylundec-10-en-5-one (CID 11040198) is (E,2R,3R,4S,6S,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-7-hydroxy-11-iodo-4,6,8-trimethylundec-10-en-5-one.

What is the SMILES notation for (E,2R,3R,4S,6S,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-7-hydroxy-11-iodo-4,6,8-trimethylundec-10-en-5-one?

The canonical SMILES for (E,2R,3R,4S,6S,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-7-hydroxy-11-iodo-4,6,8-trimethylundec-10-en-5-one is CC(C)[Si]1(C(C)C)O[C@@H]([C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@@H](C)[C@@H](O)[C@H](C)C/C=C/I)[C@@H](C)[C@@H]([C@@H](C)CO[Si](C)(C)C(C)(C)C)O1.

What is the InChIKey of (E,2R,3R,4S,6S,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-7-hydroxy-11-iodo-4,6,8-trimethylundec-10-en-5-one?

The InChIKey is QERJBWZTZTTWCL-SJHXDPKBSA-N. The full InChI is InChI=1S/C39H79IO6Si3/c1-25(2)49(26(3)4)45-35(28(6)24-43-47(17,18)38(11,12)13)31(9)37(46-49)32(10)36(44-48(19,20)39(14,15)16)30(8)34(42)29(7)33(41)27(5)22-21-23-40/h21,23,25-33,35-37,41H,22,24H2,1-20H3/b23-21+/t27-,28+,29+,30-,31+,32-,33+,35-,36+,37-/m1/s1.

What are the key properties of (E,2R,3R,4S,6S,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-7-hydroxy-11-iodo-4,6,8-trimethylundec-10-en-5-one?

(E,2R,3R,4S,6S,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-7-hydroxy-11-iodo-4,6,8-trimethylundec-10-en-5-one has a molecular weight of 855.22 g/mol, XLogP of 11.53, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2R,3R,4S,6S,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-7-hydroxy-11-iodo-4,6,8-trimethylundec-10-en-5-one is sourced from PubChem (CID 11040198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).