(3R,4S)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,8-trimethyl-1,9-bis(phenylmethoxy)dec-6-yn-5-one

C39H62O5Si2 — CID 11169814

IUPAC(3R,4S)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,8-trimethyl-1,9-bis(phenylmethoxy)dec-6-yn-5-one
SMILESC[C@H](C(=O)C#CC(C)(C)C(CO[Si](C)(C)C(C)(C)C)OCc1ccccc1)[C@@H](CCOCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H62O5Si2/c1-31(35(44-46(12,13)38(5,6)7)25-27-41-28-32-20-16-14-17-21-32)34(40)24-26-39(8,9)36(30-43-45(10,11)37(2,3)4)42-29-33-22-18-15-19-23-33/h14-23,31,35-36H,25,27-30H2,1-13H3/t31-,35-,36?/m1/s1
InChIKeyOXIMCYXXPDMNNP-HKGUWHNTSA-N
MW667.09 g/mol
LogP9.83
Rot. Bonds16

About (3R,4S)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,8-trimethyl-1,9-bis(phenylmethoxy)dec-6-yn-5-one

(3R,4S)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,8-trimethyl-1,9-bis(phenylmethoxy)dec-6-yn-5-one (PubChem CID 11169814) has the molecular formula C39H62O5Si2 and a molecular weight of 667.09 g/mol. Its IUPAC name is (3R,4S)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,8-trimethyl-1,9-bis(phenylmethoxy)dec-6-yn-5-one.

Molecular Properties

Compound Name(3R,4S)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,8-trimethyl-1,9-bis(phenylmethoxy)dec-6-yn-5-one
PubChem CID11169814
Molecular FormulaC39H62O5Si2
Molecular Weight667.09 g/mol
Exact Mass666.41
IUPAC Name(3R,4S)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,8-trimethyl-1,9-bis(phenylmethoxy)dec-6-yn-5-one
SMILESC[C@H](C(=O)C#CC(C)(C)C(CO[Si](C)(C)C(C)(C)C)OCc1ccccc1)[C@@H](CCOCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H62O5Si2/c1-31(35(44-46(12,13)38(5,6)7)25-27-41-28-32-20-16-14-17-21-32)34(40)24-26-39(8,9)36(30-43-45(10,11)37(2,3)4)42-29-33-22-18-15-19-23-33/h14-23,31,35-36H,25,27-30H2,1-13H3/t31-,35-,36?/m1/s1
InChIKeyOXIMCYXXPDMNNP-HKGUWHNTSA-N
XLogP9.83
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.09
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R,4S)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,8-trimethyl-1,9-bis(phenylmethoxy)dec-6-yn-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,8-trimethyl-1,9-bis(phenylmethoxy)dec-6-yn-5-one?
The IUPAC name of (3R,4S)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,8-trimethyl-1,9-bis(phenylmethoxy)dec-6-yn-5-one (CID 11169814) is (3R,4S)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,8-trimethyl-1,9-bis(phenylmethoxy)dec-6-yn-5-one.
What is the SMILES notation for (3R,4S)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,8-trimethyl-1,9-bis(phenylmethoxy)dec-6-yn-5-one?
The canonical SMILES for (3R,4S)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,8-trimethyl-1,9-bis(phenylmethoxy)dec-6-yn-5-one is C[C@H](C(=O)C#CC(C)(C)C(CO[Si](C)(C)C(C)(C)C)OCc1ccccc1)[C@@H](CCOCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4S)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,8-trimethyl-1,9-bis(phenylmethoxy)dec-6-yn-5-one?
The InChIKey is OXIMCYXXPDMNNP-HKGUWHNTSA-N. The full InChI is InChI=1S/C39H62O5Si2/c1-31(35(44-46(12,13)38(5,6)7)25-27-41-28-32-20-16-14-17-21-32)34(40)24-26-39(8,9)36(30-43-45(10,11)37(2,3)4)42-29-33-22-18-15-19-23-33/h14-23,31,35-36H,25,27-30H2,1-13H3/t31-,35-,36?/m1/s1.
What are the key properties of (3R,4S)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,8-trimethyl-1,9-bis(phenylmethoxy)dec-6-yn-5-one?
(3R,4S)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,8-trimethyl-1,9-bis(phenylmethoxy)dec-6-yn-5-one has a molecular weight of 667.09 g/mol, XLogP of 9.83, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,8-trimethyl-1,9-bis(phenylmethoxy)dec-6-yn-5-one is sourced from PubChem (CID 11169814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).