(3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-4,4,6,8-tetramethylundecan-5-one

C41H80O6Si3 — CID 101420356

IUPAC(3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-4,4,6,8-tetramethylundecan-5-one
SMILESCOc1ccc(COCCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C41H80O6Si3/c1-31(22-21-28-44-30-33-23-25-34(43-14)26-24-33)36(47-50(19,20)40(9,10)11)32(2)37(42)41(12,13)35(46-49(17,18)39(6,7)8)27-29-45-48(15,16)38(3,4)5/h23-26,31-32,35-36H,21-22,27-30H2,1-20H3/t31-,32+,35-,36-/m0/s1
InChIKeyJJCNKOMDULKPGI-KDDXCEFCSA-N
MW753.34 g/mol
LogP12.05
Rot. Bonds20

About (3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-4,4,6,8-tetramethylundecan-5-one

(3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-4,4,6,8-tetramethylundecan-5-one (PubChem CID 101420356) has the molecular formula C41H80O6Si3 and a molecular weight of 753.34 g/mol. Its IUPAC name is (3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-4,4,6,8-tetramethylundecan-5-one.

Molecular Properties

Compound Name(3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-4,4,6,8-tetramethylundecan-5-one
PubChem CID101420356
Molecular FormulaC41H80O6Si3
Molecular Weight753.34 g/mol
Exact Mass752.53
IUPAC Name(3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-4,4,6,8-tetramethylundecan-5-one
SMILESCOc1ccc(COCCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C41H80O6Si3/c1-31(22-21-28-44-30-33-23-25-34(43-14)26-24-33)36(47-50(19,20)40(9,10)11)32(2)37(42)41(12,13)35(46-49(17,18)39(6,7)8)27-29-45-48(15,16)38(3,4)5/h23-26,31-32,35-36H,21-22,27-30H2,1-20H3/t31-,32+,35-,36-/m0/s1
InChIKeyJJCNKOMDULKPGI-KDDXCEFCSA-N
XLogP12.05
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.34
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-4,4,6,8-tetramethylundecan-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 (3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-4,4,6,8-tetramethylundecan-5-one?
The IUPAC name of (3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-4,4,6,8-tetramethylundecan-5-one (CID 101420356) is (3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-4,4,6,8-tetramethylundecan-5-one.
What is the SMILES notation for (3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-4,4,6,8-tetramethylundecan-5-one?
The canonical SMILES for (3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-4,4,6,8-tetramethylundecan-5-one is COc1ccc(COCCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-4,4,6,8-tetramethylundecan-5-one?
The InChIKey is JJCNKOMDULKPGI-KDDXCEFCSA-N. The full InChI is InChI=1S/C41H80O6Si3/c1-31(22-21-28-44-30-33-23-25-34(43-14)26-24-33)36(47-50(19,20)40(9,10)11)32(2)37(42)41(12,13)35(46-49(17,18)39(6,7)8)27-29-45-48(15,16)38(3,4)5/h23-26,31-32,35-36H,21-22,27-30H2,1-20H3/t31-,32+,35-,36-/m0/s1.
What are the key properties of (3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-4,4,6,8-tetramethylundecan-5-one?
(3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-4,4,6,8-tetramethylundecan-5-one has a molecular weight of 753.34 g/mol, XLogP of 12.05, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-4,4,6,8-tetramethylundecan-5-one is sourced from PubChem (CID 101420356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).