(4S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6,8-trimethyl-9-trityloxynon-1-en-3-one

C38H52O4Si — CID 15139781

IUPAC(4S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6,8-trimethyl-9-trityloxynon-1-en-3-one
SMILESC=C(C)C(=O)[C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@H](C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H52O4Si/c1-28(2)34(39)36(40-8)35(42-43(9,10)37(5,6)7)30(4)26-29(3)27-41-38(31-20-14-11-15-21-31,32-22-16-12-17-23-32)33-24-18-13-19-25-33/h11-25,29-30,35-36H,1,26-27H2,2-10H3/t29-,30+,35+,36+/m0/s1
InChIKeyGYLDKGFECXTHBD-KRIQBNCVSA-N
MW600.92 g/mol
LogP9.21
Rot. Bonds15

About (4S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6,8-trimethyl-9-trityloxynon-1-en-3-one

(4S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6,8-trimethyl-9-trityloxynon-1-en-3-one (PubChem CID 15139781) has the molecular formula C38H52O4Si and a molecular weight of 600.92 g/mol. Its IUPAC name is (4S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6,8-trimethyl-9-trityloxynon-1-en-3-one.

Molecular Properties

Compound Name(4S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6,8-trimethyl-9-trityloxynon-1-en-3-one
PubChem CID15139781
Molecular FormulaC38H52O4Si
Molecular Weight600.92 g/mol
Exact Mass600.36
IUPAC Name(4S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6,8-trimethyl-9-trityloxynon-1-en-3-one
SMILESC=C(C)C(=O)[C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@H](C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H52O4Si/c1-28(2)34(39)36(40-8)35(42-43(9,10)37(5,6)7)30(4)26-29(3)27-41-38(31-20-14-11-15-21-31,32-22-16-12-17-23-32)33-24-18-13-19-25-33/h11-25,29-30,35-36H,1,26-27H2,2-10H3/t29-,30+,35+,36+/m0/s1
InChIKeyGYLDKGFECXTHBD-KRIQBNCVSA-N
XLogP9.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.92
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6,8-trimethyl-9-trityloxynon-1-en-3-one?
The IUPAC name of (4S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6,8-trimethyl-9-trityloxynon-1-en-3-one (CID 15139781) is (4S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6,8-trimethyl-9-trityloxynon-1-en-3-one.
What is the SMILES notation for (4S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6,8-trimethyl-9-trityloxynon-1-en-3-one?
The canonical SMILES for (4S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6,8-trimethyl-9-trityloxynon-1-en-3-one is C=C(C)C(=O)[C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@H](C)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6,8-trimethyl-9-trityloxynon-1-en-3-one?
The InChIKey is GYLDKGFECXTHBD-KRIQBNCVSA-N. The full InChI is InChI=1S/C38H52O4Si/c1-28(2)34(39)36(40-8)35(42-43(9,10)37(5,6)7)30(4)26-29(3)27-41-38(31-20-14-11-15-21-31,32-22-16-12-17-23-32)33-24-18-13-19-25-33/h11-25,29-30,35-36H,1,26-27H2,2-10H3/t29-,30+,35+,36+/m0/s1.
What are the key properties of (4S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6,8-trimethyl-9-trityloxynon-1-en-3-one?
(4S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6,8-trimethyl-9-trityloxynon-1-en-3-one has a molecular weight of 600.92 g/mol, XLogP of 9.21, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6,8-trimethyl-9-trityloxynon-1-en-3-one is sourced from PubChem (CID 15139781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).