(3S)-1-[(4R,5S)-5-[(2R,3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-trimethylsilylhex-5-yn-1-one

C47H68O6Si2 — CID 134866694

IUPAC(3S)-1-[(4R,5S)-5-[(2R,3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-trimethylsilylhex-5-yn-1-one
SMILESCOc1ccc(CO[C@H](C[C@@H]2OC(C)(C)O[C@H]2C(=O)C[C@@H](C)CC#C[Si](C)(C)C)[C@H](C)C[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C47H68O6Si2/c1-35(20-19-29-54(10,11)12)31-42(48)45-44(52-47(7,8)53-45)32-43(50-34-38-25-27-39(49-9)28-26-38)37(3)30-36(2)33-51-55(46(4,5)6,40-21-15-13-16-22-40)41-23-17-14-18-24-41/h13-18,21-28,35-37,43-45H,20,30-34H2,1-12H3/t35-,36-,37+,43+,44-,45-/m0/s1
InChIKeySZAWPXFFCZZCBJ-FZQBCXALSA-N
MW785.23 g/mol
LogP9.60
Rot. Bonds18

About (3S)-1-[(4R,5S)-5-[(2R,3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-trimethylsilylhex-5-yn-1-one

(3S)-1-[(4R,5S)-5-[(2R,3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-trimethylsilylhex-5-yn-1-one (PubChem CID 134866694) has the molecular formula C47H68O6Si2 and a molecular weight of 785.23 g/mol. Its IUPAC name is (3S)-1-[(4R,5S)-5-[(2R,3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-trimethylsilylhex-5-yn-1-one.

Molecular Properties

Compound Name(3S)-1-[(4R,5S)-5-[(2R,3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-trimethylsilylhex-5-yn-1-one
PubChem CID134866694
Molecular FormulaC47H68O6Si2
Molecular Weight785.23 g/mol
Exact Mass784.46
IUPAC Name(3S)-1-[(4R,5S)-5-[(2R,3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-trimethylsilylhex-5-yn-1-one
SMILESCOc1ccc(CO[C@H](C[C@@H]2OC(C)(C)O[C@H]2C(=O)C[C@@H](C)CC#C[Si](C)(C)C)[C@H](C)C[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C47H68O6Si2/c1-35(20-19-29-54(10,11)12)31-42(48)45-44(52-47(7,8)53-45)32-43(50-34-38-25-27-39(49-9)28-26-38)37(3)30-36(2)33-51-55(46(4,5)6,40-21-15-13-16-22-40)41-23-17-14-18-24-41/h13-18,21-28,35-37,43-45H,20,30-34H2,1-12H3/t35-,36-,37+,43+,44-,45-/m0/s1
InChIKeySZAWPXFFCZZCBJ-FZQBCXALSA-N
XLogP9.60
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.23
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-1-[(4R,5S)-5-[(2R,3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-trimethylsilylhex-5-yn-1-one with MolForge

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

Launch Full Analysis

Related Compounds

(3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal
CID 23636317
(Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one
CID 71726038
(Z,5R)-1-[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]hex-2-en-1-ol
CID 70843714
(2S,4S,5S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-1-phenylmethoxyoct-7-en-4-ol
CID 102089644
(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-5-methyl-8-trimethylsilyloct-7-yn-1-ol
CID 15606034
(3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one
CID 11753665
methyl (4S,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 14559197
(2S,3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-3-phenylmethoxypentanal
CID 14394625
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
(3S,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,5S)-5-[3-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-4-(phenylmethoxymethoxy)hexanal
CID 11181899
5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal
CID 75162787
methyl (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-phenyl-4-phenylmethoxypentanoate
CID 11649711

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4R,5S)-5-[(2R,3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-trimethylsilylhex-5-yn-1-one?
The IUPAC name of (3S)-1-[(4R,5S)-5-[(2R,3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-trimethylsilylhex-5-yn-1-one (CID 134866694) is (3S)-1-[(4R,5S)-5-[(2R,3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-trimethylsilylhex-5-yn-1-one.
What is the SMILES notation for (3S)-1-[(4R,5S)-5-[(2R,3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-trimethylsilylhex-5-yn-1-one?
The canonical SMILES for (3S)-1-[(4R,5S)-5-[(2R,3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-trimethylsilylhex-5-yn-1-one is COc1ccc(CO[C@H](C[C@@H]2OC(C)(C)O[C@H]2C(=O)C[C@@H](C)CC#C[Si](C)(C)C)[C@H](C)C[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of (3S)-1-[(4R,5S)-5-[(2R,3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-trimethylsilylhex-5-yn-1-one?
The InChIKey is SZAWPXFFCZZCBJ-FZQBCXALSA-N. The full InChI is InChI=1S/C47H68O6Si2/c1-35(20-19-29-54(10,11)12)31-42(48)45-44(52-47(7,8)53-45)32-43(50-34-38-25-27-39(49-9)28-26-38)37(3)30-36(2)33-51-55(46(4,5)6,40-21-15-13-16-22-40)41-23-17-14-18-24-41/h13-18,21-28,35-37,43-45H,20,30-34H2,1-12H3/t35-,36-,37+,43+,44-,45-/m0/s1.
What are the key properties of (3S)-1-[(4R,5S)-5-[(2R,3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-trimethylsilylhex-5-yn-1-one?
(3S)-1-[(4R,5S)-5-[(2R,3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-trimethylsilylhex-5-yn-1-one has a molecular weight of 785.23 g/mol, XLogP of 9.60, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4R,5S)-5-[(2R,3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-trimethylsilylhex-5-yn-1-one is sourced from PubChem (CID 134866694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).