(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-20-(methoxymethyl)-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one

C39H70O6Si2 — CID 11342937

IUPAC(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-20-(methoxymethyl)-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
SMILESCOC[C@@H]1C[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)CC/C=C(C)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)O1
InChIInChI=1S/C39H70O6Si2/c1-28-19-18-20-35(45-47(16,17)39(9,10)11)36(42-13)26-33(27-41-12)43-37(40)32(5)25-30(3)23-29(2)24-31(4)34(22-21-28)44-46(14,15)38(6,7)8/h19,21-25,31,33-36H,18,20,26-27H2,1-17H3/b22-21+,28-19+,29-24+,30-23+,32-25+/t31-,33+,34-,35+,36+/m1/s1
InChIKeyDMASLYVCECYYMZ-HNYXJSJASA-N
MW691.16 g/mol
LogP10.50
Rot. Bonds7

About (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-20-(methoxymethyl)-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one

(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-20-(methoxymethyl)-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one (PubChem CID 11342937) has the molecular formula C39H70O6Si2 and a molecular weight of 691.16 g/mol. Its IUPAC name is (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-20-(methoxymethyl)-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one.

Molecular Properties

Compound Name(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-20-(methoxymethyl)-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
PubChem CID11342937
Molecular FormulaC39H70O6Si2
Molecular Weight691.16 g/mol
Exact Mass690.47
IUPAC Name(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-20-(methoxymethyl)-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
SMILESCOC[C@@H]1C[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)CC/C=C(C)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)O1
InChIInChI=1S/C39H70O6Si2/c1-28-19-18-20-35(45-47(16,17)39(9,10)11)36(42-13)26-33(27-41-12)43-37(40)32(5)25-30(3)23-29(2)24-31(4)34(22-21-28)44-46(14,15)38(6,7)8/h19,21-25,31,33-36H,18,20,26-27H2,1-17H3/b22-21+,28-19+,29-24+,30-23+,32-25+/t31-,33+,34-,35+,36+/m1/s1
InChIKeyDMASLYVCECYYMZ-HNYXJSJASA-N
XLogP10.50
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.16
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-20-(methoxymethyl)-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-20-(methoxymethyl)-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one?
The IUPAC name of (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-20-(methoxymethyl)-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one (CID 11342937) is (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-20-(methoxymethyl)-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one.
What is the SMILES notation for (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-20-(methoxymethyl)-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one?
The canonical SMILES for (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-20-(methoxymethyl)-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one is COC[C@@H]1C[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)CC/C=C(C)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)O1.
What is the InChIKey of (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-20-(methoxymethyl)-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one?
The InChIKey is DMASLYVCECYYMZ-HNYXJSJASA-N. The full InChI is InChI=1S/C39H70O6Si2/c1-28-19-18-20-35(45-47(16,17)39(9,10)11)36(42-13)26-33(27-41-12)43-37(40)32(5)25-30(3)23-29(2)24-31(4)34(22-21-28)44-46(14,15)38(6,7)8/h19,21-25,31,33-36H,18,20,26-27H2,1-17H3/b22-21+,28-19+,29-24+,30-23+,32-25+/t31-,33+,34-,35+,36+/m1/s1.
What are the key properties of (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-20-(methoxymethyl)-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one?
(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-20-(methoxymethyl)-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one has a molecular weight of 691.16 g/mol, XLogP of 10.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-20-(methoxymethyl)-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one is sourced from PubChem (CID 11342937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).