[(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(E,3R)-3-ethyl-5-iodopent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate

C44H81IO7Si2 — CID 10898270

About [(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(E,3R)-3-ethyl-5-iodopent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate

[(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(E,3R)-3-ethyl-5-iodopent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate (PubChem CID 10898270) has the molecular formula C44H81IO7Si2 and a molecular weight of 905.20 g/mol. Its IUPAC name is [(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(E,3R)-3-ethyl-5-iodopent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate.

Molecular Properties

• Compound Name: [(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(E,3R)-3-ethyl-5-iodopent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate
• PubChem CID: 10898270
• Molecular Formula: C44H81IO7Si2
• Molecular Weight: 905.20 g/mol
• Exact Mass: 904.46
• IUPAC Name: [(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(E,3R)-3-ethyl-5-iodopent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate
• SMILES: CCC(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C(=O)O[C@H]1C[C@@]2(CC[C@H](C)[C@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O2)O[C@@H](CCC(/C=C/I)CC)[C@H]1C
• InChI: InChI=1S/C44H81IO7Si2/c1-18-35(25-27-45)21-22-37-34(7)39(29-44(49-37)26-24-30(3)38(50-44)28-32(5)51-53(14,15)42(8,9)10)48-40(47)23-20-31(4)41(33(6)36(46)19-2)52-54(16,17)43(11,12)13/h20,23,25,27,30-35,37-39,41H,18-19,21-22,24,26,28-29H2,1-17H3/b23-20+,27-25+/t30-,31-,32+,33+,34+,35?,37-,38-,39-,41+,44-/m0/s1
• InChIKey: ORRBUHPCHFFBCY-FHODADJISA-N
• XLogP: 12.59
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.20
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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 [(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(E,3R)-3-ethyl-5-iodopent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate?

The IUPAC name of [(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(E,3R)-3-ethyl-5-iodopent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate (CID 10898270) is [(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(E,3R)-3-ethyl-5-iodopent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate.

What is the SMILES notation for [(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(E,3R)-3-ethyl-5-iodopent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate?

The canonical SMILES for [(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(E,3R)-3-ethyl-5-iodopent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate is CCC(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C(=O)O[C@H]1C[C@@]2(CC[C@H](C)[C@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O2)O[C@@H](CCC(/C=C/I)CC)[C@H]1C.

What is the InChIKey of [(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(E,3R)-3-ethyl-5-iodopent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate?

The InChIKey is ORRBUHPCHFFBCY-FHODADJISA-N. The full InChI is InChI=1S/C44H81IO7Si2/c1-18-35(25-27-45)21-22-37-34(7)39(29-44(49-37)26-24-30(3)38(50-44)28-32(5)51-53(14,15)42(8,9)10)48-40(47)23-20-31(4)41(33(6)36(46)19-2)52-54(16,17)43(11,12)13/h20,23,25,27,30-35,37-39,41H,18-19,21-22,24,26,28-29H2,1-17H3/b23-20+,27-25+/t30-,31-,32+,33+,34+,35?,37-,38-,39-,41+,44-/m0/s1.

What are the key properties of [(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(E,3R)-3-ethyl-5-iodopent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate?

[(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(E,3R)-3-ethyl-5-iodopent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate has a molecular weight of 905.20 g/mol, XLogP of 12.59, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(E,3R)-3-ethyl-5-iodopent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate is sourced from PubChem (CID 10898270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).