(3R,4S,5S,6S)-6-[(2S,5S,6S,7S,11S,12R,13R,14S,15S)-2,12-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-6-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one

C52H100O8Si3 — CID 90837301

About (3R,4S,5S,6S)-6-[(2S,5S,6S,7S,11S,12R,13R,14S,15S)-2,12-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-6-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one

(3R,4S,5S,6S)-6-[(2S,5S,6S,7S,11S,12R,13R,14S,15S)-2,12-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-6-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one (PubChem CID 90837301) has the molecular formula C52H100O8Si3 and a molecular weight of 937.62 g/mol. Its IUPAC name is (3R,4S,5S,6S)-6-[(2S,5S,6S,7S,11S,12R,13R,14S,15S)-2,12-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-6-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one.

Molecular Properties

• Compound Name: (3R,4S,5S,6S)-6-[(2S,5S,6S,7S,11S,12R,13R,14S,15S)-2,12-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-6-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one
• PubChem CID: 90837301
• Molecular Formula: C52H100O8Si3
• Molecular Weight: 937.62 g/mol
• Exact Mass: 936.67
• IUPAC Name: (3R,4S,5S,6S)-6-[(2S,5S,6S,7S,11S,12R,13R,14S,15S)-2,12-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-6-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one
• SMILES: C=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC(C)=C[C@H](C)[C@@H](OCOC)[C@@H](C)C=C[C@H](C[C@@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C52H100O8Si3/c1-26-27-28-36(3)45(53)41(8)47(59-62(22,23)51(13,14)15)39(6)32-35(2)31-38(5)46(56-34-55-19)37(4)29-30-43(58-61(20,21)50(10,11)12)33-44-40(7)48(42(9)49(54)57-44)60-63(24,25)52(16,17)18/h26-31,36-48,53H,1,32-34H2,2-25H3/t36-,37-,38-,39-,40-,41+,42+,43+,44-,45-,46-,47+,48-/m0/s1
• InChIKey: HEEPHSVFYNCXNX-JRILNIAISA-N
• XLogP: 13.91
• TPSA: 92.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.62
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6S)-6-[(2S,5S,6S,7S,11S,12R,13R,14S,15S)-2,12-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-6-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one?

The IUPAC name of (3R,4S,5S,6S)-6-[(2S,5S,6S,7S,11S,12R,13R,14S,15S)-2,12-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-6-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one (CID 90837301) is (3R,4S,5S,6S)-6-[(2S,5S,6S,7S,11S,12R,13R,14S,15S)-2,12-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-6-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one.

What is the SMILES notation for (3R,4S,5S,6S)-6-[(2S,5S,6S,7S,11S,12R,13R,14S,15S)-2,12-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-6-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one?

The canonical SMILES for (3R,4S,5S,6S)-6-[(2S,5S,6S,7S,11S,12R,13R,14S,15S)-2,12-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-6-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one is C=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC(C)=C[C@H](C)[C@@H](OCOC)[C@@H](C)C=C[C@H](C[C@@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3R,4S,5S,6S)-6-[(2S,5S,6S,7S,11S,12R,13R,14S,15S)-2,12-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-6-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one?

The InChIKey is HEEPHSVFYNCXNX-JRILNIAISA-N. The full InChI is InChI=1S/C52H100O8Si3/c1-26-27-28-36(3)45(53)41(8)47(59-62(22,23)51(13,14)15)39(6)32-35(2)31-38(5)46(56-34-55-19)37(4)29-30-43(58-61(20,21)50(10,11)12)33-44-40(7)48(42(9)49(54)57-44)60-63(24,25)52(16,17)18/h26-31,36-48,53H,1,32-34H2,2-25H3/t36-,37-,38-,39-,40-,41+,42+,43+,44-,45-,46-,47+,48-/m0/s1.

What are the key properties of (3R,4S,5S,6S)-6-[(2S,5S,6S,7S,11S,12R,13R,14S,15S)-2,12-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-6-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one?

(3R,4S,5S,6S)-6-[(2S,5S,6S,7S,11S,12R,13R,14S,15S)-2,12-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-6-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one has a molecular weight of 937.62 g/mol, XLogP of 13.91, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6S)-6-[(2S,5S,6S,7S,11S,12R,13R,14S,15S)-2,12-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-6-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one is sourced from PubChem (CID 90837301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).