(6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-one

C75H108O9Si2 — CID 87286877

About (6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-one

(6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-one (PubChem CID 87286877) has the molecular formula C75H108O9Si2 and a molecular weight of 1209.85 g/mol. Its IUPAC name is (6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-one.

Molecular Properties

• Compound Name: (6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-one
• PubChem CID: 87286877
• Molecular Formula: C75H108O9Si2
• Molecular Weight: 1209.85 g/mol
• Exact Mass: 1208.75
• IUPAC Name: (6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-one
• SMILES: COc1ccc(CO[C@@H]([C@@H](C)C=C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=CCOC(c2ccccc2)(c2ccccc2)c2ccccc2)O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)CCC(=O)C(C)C2OC(Cc3ccc(OC)cc3)OC[C@@H]2C)cc1
• InChI: InChI=1S/C75H108O9Si2/c1-54(36-47-68(76)59(6)72-58(5)52-79-70(82-72)50-60-38-43-65(77-13)44-39-60)49-57(4)71(80-53-61-40-45-66(78-14)46-41-61)56(3)37-42-67(83-85(15,16)73(7,8)9)51-69(84-86(17,18)74(10,11)12)55(2)29-28-48-81-75(62-30-22-19-23-31-62,63-32-24-20-25-33-63)64-34-26-21-27-35-64/h19-35,37-46,54-59,67,69-72H,36,47-53H2,1-18H3/t54-,55+,56-,57-,58-,59?,67+,69-,70?,71-,72?/m0/s1
• InChIKey: HBEBJKWDXWCMIO-UDAURVJWSA-N
• XLogP: 18.42
• TPSA: 90.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 32
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1209.85
LogP ≤ 5	18.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-one?

The IUPAC name of (6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-one (CID 87286877) is (6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-one.

What is the SMILES notation for (6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-one?

The canonical SMILES for (6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-one is COc1ccc(CO[C@@H]([C@@H](C)C=C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=CCOC(c2ccccc2)(c2ccccc2)c2ccccc2)O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)CCC(=O)C(C)C2OC(Cc3ccc(OC)cc3)OC[C@@H]2C)cc1.

What is the InChIKey of (6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-one?

The InChIKey is HBEBJKWDXWCMIO-UDAURVJWSA-N. The full InChI is InChI=1S/C75H108O9Si2/c1-54(36-47-68(76)59(6)72-58(5)52-79-70(82-72)50-60-38-43-65(77-13)44-39-60)49-57(4)71(80-53-61-40-45-66(78-14)46-41-61)56(3)37-42-67(83-85(15,16)73(7,8)9)51-69(84-86(17,18)74(10,11)12)55(2)29-28-48-81-75(62-30-22-19-23-31-62,63-32-24-20-25-33-63)64-34-26-21-27-35-64/h19-35,37-46,54-59,67,69-72H,36,47-53H2,1-18H3/t54-,55+,56-,57-,58-,59?,67+,69-,70?,71-,72?/m0/s1.

What are the key properties of (6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-one?

(6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-one has a molecular weight of 1209.85 g/mol, XLogP of 18.42, 32 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-one is sourced from PubChem (CID 87286877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).