(4R,5S,6S,7R,10S,11E,14S,16S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-4,6,10,12,14,16-hexamethyl-5-propan-2-yloxy-1-trimethylsilyloctadeca-11,17-dien-1-yn-3-one

C37H70O4Si2 — CID 154708212

IUPAC(4R,5S,6S,7R,10S,11E,14S,16S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-4,6,10,12,14,16-hexamethyl-5-propan-2-yloxy-1-trimethylsilyloctadeca-11,17-dien-1-yn-3-one
SMILESC=C(CO[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@H](C)C/C(C)=C/[C@@H](C)CC[C@@H](O)[C@H](C)[C@H](OC(C)C)[C@@H](C)C(=O)C#C[Si](C)(C)C
InChIInChI=1S/C37H70O4Si2/c1-26(2)41-36(33(9)35(39)20-21-42(13,14)15)32(8)34(38)19-18-27(3)22-28(4)23-29(5)24-30(6)31(7)25-40-43(16,17)37(10,11)12/h22,26-27,29-30,32-34,36,38H,7,18-19,23-25H2,1-6,8-17H3/b28-22+/t27-,29+,30-,32-,33-,34+,36-/m0/s1
InChIKeyJDASGLHJMLAWDU-CGXFDGPYSA-N
MW635.14 g/mol
LogP9.86
Rot. Bonds18

About (4R,5S,6S,7R,10S,11E,14S,16S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-4,6,10,12,14,16-hexamethyl-5-propan-2-yloxy-1-trimethylsilyloctadeca-11,17-dien-1-yn-3-one

(4R,5S,6S,7R,10S,11E,14S,16S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-4,6,10,12,14,16-hexamethyl-5-propan-2-yloxy-1-trimethylsilyloctadeca-11,17-dien-1-yn-3-one (PubChem CID 154708212) has the molecular formula C37H70O4Si2 and a molecular weight of 635.14 g/mol. Its IUPAC name is (4R,5S,6S,7R,10S,11E,14S,16S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-4,6,10,12,14,16-hexamethyl-5-propan-2-yloxy-1-trimethylsilyloctadeca-11,17-dien-1-yn-3-one.

Molecular Properties

Compound Name(4R,5S,6S,7R,10S,11E,14S,16S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-4,6,10,12,14,16-hexamethyl-5-propan-2-yloxy-1-trimethylsilyloctadeca-11,17-dien-1-yn-3-one
PubChem CID154708212
Molecular FormulaC37H70O4Si2
Molecular Weight635.14 g/mol
Exact Mass634.48
IUPAC Name(4R,5S,6S,7R,10S,11E,14S,16S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-4,6,10,12,14,16-hexamethyl-5-propan-2-yloxy-1-trimethylsilyloctadeca-11,17-dien-1-yn-3-one
SMILESC=C(CO[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@H](C)C/C(C)=C/[C@@H](C)CC[C@@H](O)[C@H](C)[C@H](OC(C)C)[C@@H](C)C(=O)C#C[Si](C)(C)C
InChIInChI=1S/C37H70O4Si2/c1-26(2)41-36(33(9)35(39)20-21-42(13,14)15)32(8)34(38)19-18-27(3)22-28(4)23-29(5)24-30(6)31(7)25-40-43(16,17)37(10,11)12/h22,26-27,29-30,32-34,36,38H,7,18-19,23-25H2,1-6,8-17H3/b28-22+/t27-,29+,30-,32-,33-,34+,36-/m0/s1
InChIKeyJDASGLHJMLAWDU-CGXFDGPYSA-N
XLogP9.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.14
LogP ≤ 59.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,5S,6S,7R,10S,11E,14S,16S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-4,6,10,12,14,16-hexamethyl-5-propan-2-yloxy-1-trimethylsilyloctadeca-11,17-dien-1-yn-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R,10S,11E,14S,16S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-4,6,10,12,14,16-hexamethyl-5-propan-2-yloxy-1-trimethylsilyloctadeca-11,17-dien-1-yn-3-one?
The IUPAC name of (4R,5S,6S,7R,10S,11E,14S,16S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-4,6,10,12,14,16-hexamethyl-5-propan-2-yloxy-1-trimethylsilyloctadeca-11,17-dien-1-yn-3-one (CID 154708212) is (4R,5S,6S,7R,10S,11E,14S,16S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-4,6,10,12,14,16-hexamethyl-5-propan-2-yloxy-1-trimethylsilyloctadeca-11,17-dien-1-yn-3-one.
What is the SMILES notation for (4R,5S,6S,7R,10S,11E,14S,16S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-4,6,10,12,14,16-hexamethyl-5-propan-2-yloxy-1-trimethylsilyloctadeca-11,17-dien-1-yn-3-one?
The canonical SMILES for (4R,5S,6S,7R,10S,11E,14S,16S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-4,6,10,12,14,16-hexamethyl-5-propan-2-yloxy-1-trimethylsilyloctadeca-11,17-dien-1-yn-3-one is C=C(CO[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@H](C)C/C(C)=C/[C@@H](C)CC[C@@H](O)[C@H](C)[C@H](OC(C)C)[C@@H](C)C(=O)C#C[Si](C)(C)C.
What is the InChIKey of (4R,5S,6S,7R,10S,11E,14S,16S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-4,6,10,12,14,16-hexamethyl-5-propan-2-yloxy-1-trimethylsilyloctadeca-11,17-dien-1-yn-3-one?
The InChIKey is JDASGLHJMLAWDU-CGXFDGPYSA-N. The full InChI is InChI=1S/C37H70O4Si2/c1-26(2)41-36(33(9)35(39)20-21-42(13,14)15)32(8)34(38)19-18-27(3)22-28(4)23-29(5)24-30(6)31(7)25-40-43(16,17)37(10,11)12/h22,26-27,29-30,32-34,36,38H,7,18-19,23-25H2,1-6,8-17H3/b28-22+/t27-,29+,30-,32-,33-,34+,36-/m0/s1.
What are the key properties of (4R,5S,6S,7R,10S,11E,14S,16S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-4,6,10,12,14,16-hexamethyl-5-propan-2-yloxy-1-trimethylsilyloctadeca-11,17-dien-1-yn-3-one?
(4R,5S,6S,7R,10S,11E,14S,16S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-4,6,10,12,14,16-hexamethyl-5-propan-2-yloxy-1-trimethylsilyloctadeca-11,17-dien-1-yn-3-one has a molecular weight of 635.14 g/mol, XLogP of 9.86, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R,10S,11E,14S,16S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-4,6,10,12,14,16-hexamethyl-5-propan-2-yloxy-1-trimethylsilyloctadeca-11,17-dien-1-yn-3-one is sourced from PubChem (CID 154708212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).