(E,2S,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3R)-3-[(4S,5S)-5-[(1S,2E,4S,5Z)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxybutyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-en-1-ol

C67H124O12S2Si3 — CID 23629187

About (E,2S,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3R)-3-[(4S,5S)-5-[(1S,2E,4S,5Z)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxybutyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-en-1-ol

(E,2S,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3R)-3-[(4S,5S)-5-[(1S,2E,4S,5Z)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxybutyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-en-1-ol (PubChem CID 23629187) has the molecular formula C67H124O12S2Si3 and a molecular weight of 1270.11 g/mol. Its IUPAC name is (E,2S,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3R)-3-[(4S,5S)-5-[(1S,2E,4S,5Z)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxybutyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-en-1-ol.

Molecular Properties

• Compound Name: (E,2S,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3R)-3-[(4S,5S)-5-[(1S,2E,4S,5Z)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxybutyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-en-1-ol
• PubChem CID: 23629187
• Molecular Formula: C67H124O12S2Si3
• Molecular Weight: 1270.11 g/mol
• Exact Mass: 1268.78
• IUPAC Name: (E,2S,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3R)-3-[(4S,5S)-5-[(1S,2E,4S,5Z)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxybutyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-en-1-ol
• SMILES: C/C=C\[C@H](C)/C=C(\C)[C@@H](OCOCC[Si](C)(C)C)[C@H]1COC(C)(C)O[C@H]1[C@H](C)[C@@H](O)CC1([C@@H](C)/C=C(\C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@H](OCc2ccc(OC)cc2)[C@@H](C)[C@H](OC)[C@H](CO)OCOCC[Si](C)(C)C)SCCCS1
• InChI: InChI=1S/C67H124O12S2Si3/c1-25-27-49(8)38-50(9)62(76-45-73-33-37-83(22,23)24)58-43-77-66(15,16)78-64(58)53(12)59(69)40-67(80-34-26-35-81-67)52(11)39-51(10)61(79-84(46(2)3,47(4)5)48(6)7)54(13)63(74-42-56-28-30-57(70-17)31-29-56)55(14)65(71-18)60(41-68)75-44-72-32-36-82(19,20)21/h25,27-31,38-39,46-49,52-55,58-65,68-69H,26,32-37,40-45H2,1-24H3/b27-25-,50-38+,51-39+/t49-,52-,53+,54+,55+,58+,59-,60-,61-,62+,63-,64-,65-/m0/s1
• InChIKey: ORTQSQYGNCYXEH-NNXRSJRRSA-N
• XLogP: 16.28
• TPSA: 132.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 39
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1270.11
LogP ≤ 5	16.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3R)-3-[(4S,5S)-5-[(1S,2E,4S,5Z)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxybutyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-en-1-ol?

The IUPAC name of (E,2S,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3R)-3-[(4S,5S)-5-[(1S,2E,4S,5Z)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxybutyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-en-1-ol (CID 23629187) is (E,2S,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3R)-3-[(4S,5S)-5-[(1S,2E,4S,5Z)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxybutyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-en-1-ol.

What is the SMILES notation for (E,2S,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3R)-3-[(4S,5S)-5-[(1S,2E,4S,5Z)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxybutyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-en-1-ol?

The canonical SMILES for (E,2S,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3R)-3-[(4S,5S)-5-[(1S,2E,4S,5Z)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxybutyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-en-1-ol is C/C=C\[C@H](C)/C=C(\C)[C@@H](OCOCC[Si](C)(C)C)[C@H]1COC(C)(C)O[C@H]1[C@H](C)[C@@H](O)CC1([C@@H](C)/C=C(\C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@H](OCc2ccc(OC)cc2)[C@@H](C)[C@H](OC)[C@H](CO)OCOCC[Si](C)(C)C)SCCCS1.

What is the InChIKey of (E,2S,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3R)-3-[(4S,5S)-5-[(1S,2E,4S,5Z)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxybutyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-en-1-ol?

The InChIKey is ORTQSQYGNCYXEH-NNXRSJRRSA-N. The full InChI is InChI=1S/C67H124O12S2Si3/c1-25-27-49(8)38-50(9)62(76-45-73-33-37-83(22,23)24)58-43-77-66(15,16)78-64(58)53(12)59(69)40-67(80-34-26-35-81-67)52(11)39-51(10)61(79-84(46(2)3,47(4)5)48(6)7)54(13)63(74-42-56-28-30-57(70-17)31-29-56)55(14)65(71-18)60(41-68)75-44-72-32-36-82(19,20)21/h25,27-31,38-39,46-49,52-55,58-65,68-69H,26,32-37,40-45H2,1-24H3/b27-25-,50-38+,51-39+/t49-,52-,53+,54+,55+,58+,59-,60-,61-,62+,63-,64-,65-/m0/s1.

What are the key properties of (E,2S,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3R)-3-[(4S,5S)-5-[(1S,2E,4S,5Z)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxybutyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-en-1-ol?

(E,2S,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3R)-3-[(4S,5S)-5-[(1S,2E,4S,5Z)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxybutyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-en-1-ol has a molecular weight of 1270.11 g/mol, XLogP of 16.28, 39 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3R)-3-[(4S,5S)-5-[(1S,2E,4S,5Z)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxybutyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-en-1-ol is sourced from PubChem (CID 23629187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).