(1S,2E,4R,5R,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-1-iodoprop-1-en-2-yl]-14-(4-methoxyphenyl)-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one;[(2R,3R,4E,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;2,2-dimethoxypropane;[(1E,3R,4R)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoate;(4R,7R,8S,9E,11R,12R)-4,7,8-trihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one

C101H158I4O25Si2 — CID 165027731

About (1S,2E,4R,5R,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-1-iodoprop-1-en-2-yl]-14-(4-methoxyphenyl)-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one;[(2R,3R,4E,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;2,2-dimethoxypropane;[(1E,3R,4R)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoate;(4R,7R,8S,9E,11R,12R)-4,7,8-trihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one

(1S,2E,4R,5R,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-1-iodoprop-1-en-2-yl]-14-(4-methoxyphenyl)-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one;[(2R,3R,4E,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;2,2-dimethoxypropane;[(1E,3R,4R)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoate;(4R,7R,8S,9E,11R,12R)-4,7,8-trihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one (PubChem CID 165027731) has the molecular formula C101H158I4O25Si2 and a molecular weight of 2336.14 g/mol. Its IUPAC name is (1S,2E,4R,5R,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-1-iodoprop-1-en-2-yl]-14-(4-methoxyphenyl)-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one;[(2R,3R,4E,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;2,2-dimethoxypropane;[(1E,3R,4R)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoate;(4R,7R,8S,9E,11R,12R)-4,7,8-trihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one.

Molecular Properties

• Compound Name: (1S,2E,4R,5R,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-1-iodoprop-1-en-2-yl]-14-(4-methoxyphenyl)-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one;[(2R,3R,4E,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;2,2-dimethoxypropane;[(1E,3R,4R)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoate;(4R,7R,8S,9E,11R,12R)-4,7,8-trihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
• PubChem CID: 165027731
• Molecular Formula: C101H158I4O25Si2
• Molecular Weight: 2336.14 g/mol
• Exact Mass: 2334.68
• IUPAC Name: (1S,2E,4R,5R,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-1-iodoprop-1-en-2-yl]-14-(4-methoxyphenyl)-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one;[(2R,3R,4E,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;2,2-dimethoxypropane;[(1E,3R,4R)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoate;(4R,7R,8S,9E,11R,12R)-4,7,8-trihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
• SMILES: C/C(=C\I)[C@@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](O)/C=C/[C@H]1C.C=C[C@@H](C)[C@@H](OC(=O)C[C@@H](CC[C@@]1(C)OC(c2ccc(OC)cc2)O[C@H]1C=C)O[Si](C)(C)C(C)(C)C)/C(C)=C/I.CC(=O)O[C@H]1/C=C/[C@@H](C)[C@H](/C(C)=C/I)OC(=O)C[C@H](O)CC[C@@]1(C)O.COC(C)(C)OC.COc1ccc(C2O[C@H]3/C=C/[C@@H](C)[C@H](/C(C)=C/I)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]3(C)O2)cc1
• InChI: InChI=1S/C32H49IO6Si.C30H45IO6Si.C18H27IO6.C16H25IO5.C5H12O2/c1-12-22(3)29(23(4)21-33)37-28(34)20-26(39-40(10,11)31(5,6)7)18-19-32(8)27(13-2)36-30(38-32)24-14-16-25(35-9)17-15-24;1-20-10-15-25-30(6,36-28(34-25)22-11-13-23(33-7)14-12-22)17-16-24(37-38(8,9)29(3,4)5)18-26(32)35-27(20)21(2)19-31;1-11-5-6-15(24-13(3)20)18(4,23)8-7-14(21)9-16(22)25-17(11)12(2)10-19;1-10-4-5-13(19)16(3,21)7-6-12(18)8-14(20)22-15(10)11(2)9-17;1-5(2,6-3)7-4/h12-17,21-22,26-27,29-30H,1-2,18-20H2,3-11H3;10-15,19-20,24-25,27-28H,16-18H2,1-9H3;5-6,10-11,14-15,17,21,23H,7-9H2,1-4H3;4-5,9-10,12-13,15,18-19,21H,6-8H2,1-3H3;1-4H3/b23-21+;15-10+,21-19+;6-5+,12-10+;5-4+,11-9+;/t22-,26-,27+,29-,30?,32-;20-,24-,25+,27-,28?,30-;11-,14-,15+,17-,18-;10-,12-,13+,15-,16-;/m1111./s1
• InChIKey: MDSCPLQJDZTVFG-WWYRLTIZSA-N
• XLogP: 22.33
• TPSA: 324.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2336.14
LogP ≤ 5	22.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (1S,2E,4R,5R,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-1-iodoprop-1-en-2-yl]-14-(4-methoxyphenyl)-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one;[(2R,3R,4E,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;2,2-dimethoxypropane;[(1E,3R,4R)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoate;(4R,7R,8S,9E,11R,12R)-4,7,8-trihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?

The IUPAC name of (1S,2E,4R,5R,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-1-iodoprop-1-en-2-yl]-14-(4-methoxyphenyl)-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one;[(2R,3R,4E,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;2,2-dimethoxypropane;[(1E,3R,4R)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoate;(4R,7R,8S,9E,11R,12R)-4,7,8-trihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one (CID 165027731) is (1S,2E,4R,5R,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-1-iodoprop-1-en-2-yl]-14-(4-methoxyphenyl)-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one;[(2R,3R,4E,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;2,2-dimethoxypropane;[(1E,3R,4R)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoate;(4R,7R,8S,9E,11R,12R)-4,7,8-trihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one.

What is the SMILES notation for (1S,2E,4R,5R,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-1-iodoprop-1-en-2-yl]-14-(4-methoxyphenyl)-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one;[(2R,3R,4E,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;2,2-dimethoxypropane;[(1E,3R,4R)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoate;(4R,7R,8S,9E,11R,12R)-4,7,8-trihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?

The canonical SMILES for (1S,2E,4R,5R,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-1-iodoprop-1-en-2-yl]-14-(4-methoxyphenyl)-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one;[(2R,3R,4E,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;2,2-dimethoxypropane;[(1E,3R,4R)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoate;(4R,7R,8S,9E,11R,12R)-4,7,8-trihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one is C/C(=C\I)[C@@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](O)/C=C/[C@H]1C.C=C[C@@H](C)[C@@H](OC(=O)C[C@@H](CC[C@@]1(C)OC(c2ccc(OC)cc2)O[C@H]1C=C)O[Si](C)(C)C(C)(C)C)/C(C)=C/I.CC(=O)O[C@H]1/C=C/[C@@H](C)[C@H](/C(C)=C/I)OC(=O)C[C@H](O)CC[C@@]1(C)O.COC(C)(C)OC.COc1ccc(C2O[C@H]3/C=C/[C@@H](C)[C@H](/C(C)=C/I)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]3(C)O2)cc1.

What is the InChIKey of (1S,2E,4R,5R,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-1-iodoprop-1-en-2-yl]-14-(4-methoxyphenyl)-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one;[(2R,3R,4E,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;2,2-dimethoxypropane;[(1E,3R,4R)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoate;(4R,7R,8S,9E,11R,12R)-4,7,8-trihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?

The InChIKey is MDSCPLQJDZTVFG-WWYRLTIZSA-N. The full InChI is InChI=1S/C32H49IO6Si.C30H45IO6Si.C18H27IO6.C16H25IO5.C5H12O2/c1-12-22(3)29(23(4)21-33)37-28(34)20-26(39-40(10,11)31(5,6)7)18-19-32(8)27(13-2)36-30(38-32)24-14-16-25(35-9)17-15-24;1-20-10-15-25-30(6,36-28(34-25)22-11-13-23(33-7)14-12-22)17-16-24(37-38(8,9)29(3,4)5)18-26(32)35-27(20)21(2)19-31;1-11-5-6-15(24-13(3)20)18(4,23)8-7-14(21)9-16(22)25-17(11)12(2)10-19;1-10-4-5-13(19)16(3,21)7-6-12(18)8-14(20)22-15(10)11(2)9-17;1-5(2,6-3)7-4/h12-17,21-22,26-27,29-30H,1-2,18-20H2,3-11H3;10-15,19-20,24-25,27-28H,16-18H2,1-9H3;5-6,10-11,14-15,17,21,23H,7-9H2,1-4H3;4-5,9-10,12-13,15,18-19,21H,6-8H2,1-3H3;1-4H3/b23-21+;15-10+,21-19+;6-5+,12-10+;5-4+,11-9+;/t22-,26-,27+,29-,30?,32-;20-,24-,25+,27-,28?,30-;11-,14-,15+,17-,18-;10-,12-,13+,15-,16-;/m1111./s1.

What are the key properties of (1S,2E,4R,5R,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-1-iodoprop-1-en-2-yl]-14-(4-methoxyphenyl)-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one;[(2R,3R,4E,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;2,2-dimethoxypropane;[(1E,3R,4R)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoate;(4R,7R,8S,9E,11R,12R)-4,7,8-trihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?

(1S,2E,4R,5R,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-1-iodoprop-1-en-2-yl]-14-(4-methoxyphenyl)-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one;[(2R,3R,4E,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;2,2-dimethoxypropane;[(1E,3R,4R)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoate;(4R,7R,8S,9E,11R,12R)-4,7,8-trihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one has a molecular weight of 2336.14 g/mol, XLogP of 22.33, 24 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2E,4R,5R,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-1-iodoprop-1-en-2-yl]-14-(4-methoxyphenyl)-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one;[(2R,3R,4E,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;2,2-dimethoxypropane;[(1E,3R,4R)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoate;(4R,7R,8S,9E,11R,12R)-4,7,8-trihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 165027731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).