(3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione

C48H98O9Si4 — CID 134969612

IUPAC(3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H](C)[C@H](OC)[C@@H](O)C(=O)OC[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H](C)/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C48H98O9Si4/c1-24-60(25-2,26-3)56-43-35(9)32-53-46(51)41(50)45(52-19)38(12)44(57-61(27-4,28-5)29-6)37(11)42(55-59(22,23)48(16,17)18)34(8)30-33(7)39(49)31-40(36(43)10)54-58(20,21)47(13,14)15/h30,33,35-38,40-45,50H,24-29,31-32H2,1-23H3/b34-30+/t33-,35-,36+,37+,38+,40-,41+,42-,43+,44-,45-/m0/s1
InChIKeyAKPVTYQBELFIOR-YNEVRBAYSA-N
MW931.65 g/mol
LogP12.57
Rot. Bonds15

About (3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione

(3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione (PubChem CID 134969612) has the molecular formula C48H98O9Si4 and a molecular weight of 931.65 g/mol. Its IUPAC name is (3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione.

Molecular Properties

Compound Name(3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione
PubChem CID134969612
Molecular FormulaC48H98O9Si4
Molecular Weight931.65 g/mol
Exact Mass930.63
IUPAC Name(3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H](C)[C@H](OC)[C@@H](O)C(=O)OC[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H](C)/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C48H98O9Si4/c1-24-60(25-2,26-3)56-43-35(9)32-53-46(51)41(50)45(52-19)38(12)44(57-61(27-4,28-5)29-6)37(11)42(55-59(22,23)48(16,17)18)34(8)30-33(7)39(49)31-40(36(43)10)54-58(20,21)47(13,14)15/h30,33,35-38,40-45,50H,24-29,31-32H2,1-23H3/b34-30+/t33-,35-,36+,37+,38+,40-,41+,42-,43+,44-,45-/m0/s1
InChIKeyAKPVTYQBELFIOR-YNEVRBAYSA-N
XLogP12.57
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.65
LogP ≤ 512.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione?
The IUPAC name of (3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione (CID 134969612) is (3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione.
What is the SMILES notation for (3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione?
The canonical SMILES for (3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione is CC[Si](CC)(CC)O[C@@H]1[C@@H](C)[C@H](OC)[C@@H](O)C(=O)OC[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H](C)/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.
What is the InChIKey of (3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione?
The InChIKey is AKPVTYQBELFIOR-YNEVRBAYSA-N. The full InChI is InChI=1S/C48H98O9Si4/c1-24-60(25-2,26-3)56-43-35(9)32-53-46(51)41(50)45(52-19)38(12)44(57-61(27-4,28-5)29-6)37(11)42(55-59(22,23)48(16,17)18)34(8)30-33(7)39(49)31-40(36(43)10)54-58(20,21)47(13,14)15/h30,33,35-38,40-45,50H,24-29,31-32H2,1-23H3/b34-30+/t33-,35-,36+,37+,38+,40-,41+,42-,43+,44-,45-/m0/s1.
What are the key properties of (3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione?
(3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione has a molecular weight of 931.65 g/mol, XLogP of 12.57, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione is sourced from PubChem (CID 134969612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).