[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-5-[(2S,4Z,6R)-6-[(E)-3,3-dimethyl-5-triethylsilylpent-1-en-4-ynyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-3,3-dimethyl-4-oxopentan-2-yl] acetate

C42H74O7Si3 — CID 155929749

IUPAC[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-5-[(2S,4Z,6R)-6-[(E)-3,3-dimethyl-5-triethylsilylpent-1-en-4-ynyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-3,3-dimethyl-4-oxopentan-2-yl] acetate
SMILESCC[Si](C#CC(C)(C)/C=C/[C@H]1C/C(=C\[Si](C)(C)C)C[C@@H](CC(=O)C(C)(C)[C@H](C[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O2)OC(C)=O)O1)(CC)CC
InChIInChI=1S/C42H74O7Si3/c1-17-52(18-2,19-3)23-22-41(8,9)21-20-33-24-32(30-50(12,13)14)25-34(47-33)27-37(44)42(10,11)38(46-31(4)43)28-35-26-36(29-39(45)48-35)49-51(15,16)40(5,6)7/h20-21,30,33-36,38H,17-19,24-29H2,1-16H3/b21-20+,32-30+/t33-,34-,35+,36+,38-/m0/s1
InChIKeyLYOVUQOCTSNKAC-WEWPCSSKSA-N
MW775.30 g/mol
LogP10.37
Rot. Bonds15

About [(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-5-[(2S,4Z,6R)-6-[(E)-3,3-dimethyl-5-triethylsilylpent-1-en-4-ynyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-3,3-dimethyl-4-oxopentan-2-yl] acetate

[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-5-[(2S,4Z,6R)-6-[(E)-3,3-dimethyl-5-triethylsilylpent-1-en-4-ynyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-3,3-dimethyl-4-oxopentan-2-yl] acetate (PubChem CID 155929749) has the molecular formula C42H74O7Si3 and a molecular weight of 775.30 g/mol. Its IUPAC name is [(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-5-[(2S,4Z,6R)-6-[(E)-3,3-dimethyl-5-triethylsilylpent-1-en-4-ynyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-3,3-dimethyl-4-oxopentan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-5-[(2S,4Z,6R)-6-[(E)-3,3-dimethyl-5-triethylsilylpent-1-en-4-ynyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-3,3-dimethyl-4-oxopentan-2-yl] acetate
PubChem CID155929749
Molecular FormulaC42H74O7Si3
Molecular Weight775.30 g/mol
Exact Mass774.47
IUPAC Name[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-5-[(2S,4Z,6R)-6-[(E)-3,3-dimethyl-5-triethylsilylpent-1-en-4-ynyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-3,3-dimethyl-4-oxopentan-2-yl] acetate
SMILESCC[Si](C#CC(C)(C)/C=C/[C@H]1C/C(=C\[Si](C)(C)C)C[C@@H](CC(=O)C(C)(C)[C@H](C[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O2)OC(C)=O)O1)(CC)CC
InChIInChI=1S/C42H74O7Si3/c1-17-52(18-2,19-3)23-22-41(8,9)21-20-33-24-32(30-50(12,13)14)25-34(47-33)27-37(44)42(10,11)38(46-31(4)43)28-35-26-36(29-39(45)48-35)49-51(15,16)40(5,6)7/h20-21,30,33-36,38H,17-19,24-29H2,1-16H3/b21-20+,32-30+/t33-,34-,35+,36+,38-/m0/s1
InChIKeyLYOVUQOCTSNKAC-WEWPCSSKSA-N
XLogP10.37
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.30
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-5-[(2S,4Z,6R)-6-[(E)-3,3-dimethyl-5-triethylsilylpent-1-en-4-ynyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-3,3-dimethyl-4-oxopentan-2-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2S)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanoate
CID 10577701
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
methyl (5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3R)-4-[(2S,4S,6S)-6-[[(2S,4Z,6R)-6-[(E)-3,3-dimethylpent-1-en-4-ynyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-4-hydroxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoyl]oxy-5-hydroxynon-2-ynoate
CID 25146856
methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,21E,23R)-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,15-dihydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-11-oxo-9-triethylsilyloxy-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-en-18-yn-25-ylidene]acetate
CID 25146858
tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 57342229
(3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid
CID 102401623
(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134841388
ethyl (4aR,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate
CID 134889283
(1R,3S,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134918823
(1R,7S,9E,11S,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yne-5,13-dione
CID 134918971
(4S,7R,8S,9S,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-16-ethenyl-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 134956993
[(E,4R,5S,6S,8S)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-3,5-dimethylundec-2-en-9-yn-6-yl] (E)-4-[(2R,4R)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]but-2-enoate
CID 138967225

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-5-[(2S,4Z,6R)-6-[(E)-3,3-dimethyl-5-triethylsilylpent-1-en-4-ynyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-3,3-dimethyl-4-oxopentan-2-yl] acetate?
The IUPAC name of [(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-5-[(2S,4Z,6R)-6-[(E)-3,3-dimethyl-5-triethylsilylpent-1-en-4-ynyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-3,3-dimethyl-4-oxopentan-2-yl] acetate (CID 155929749) is [(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-5-[(2S,4Z,6R)-6-[(E)-3,3-dimethyl-5-triethylsilylpent-1-en-4-ynyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-3,3-dimethyl-4-oxopentan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-5-[(2S,4Z,6R)-6-[(E)-3,3-dimethyl-5-triethylsilylpent-1-en-4-ynyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-3,3-dimethyl-4-oxopentan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-5-[(2S,4Z,6R)-6-[(E)-3,3-dimethyl-5-triethylsilylpent-1-en-4-ynyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-3,3-dimethyl-4-oxopentan-2-yl] acetate is CC[Si](C#CC(C)(C)/C=C/[C@H]1C/C(=C\[Si](C)(C)C)C[C@@H](CC(=O)C(C)(C)[C@H](C[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O2)OC(C)=O)O1)(CC)CC.
What is the InChIKey of [(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-5-[(2S,4Z,6R)-6-[(E)-3,3-dimethyl-5-triethylsilylpent-1-en-4-ynyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-3,3-dimethyl-4-oxopentan-2-yl] acetate?
The InChIKey is LYOVUQOCTSNKAC-WEWPCSSKSA-N. The full InChI is InChI=1S/C42H74O7Si3/c1-17-52(18-2,19-3)23-22-41(8,9)21-20-33-24-32(30-50(12,13)14)25-34(47-33)27-37(44)42(10,11)38(46-31(4)43)28-35-26-36(29-39(45)48-35)49-51(15,16)40(5,6)7/h20-21,30,33-36,38H,17-19,24-29H2,1-16H3/b21-20+,32-30+/t33-,34-,35+,36+,38-/m0/s1.
What are the key properties of [(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-5-[(2S,4Z,6R)-6-[(E)-3,3-dimethyl-5-triethylsilylpent-1-en-4-ynyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-3,3-dimethyl-4-oxopentan-2-yl] acetate?
[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-5-[(2S,4Z,6R)-6-[(E)-3,3-dimethyl-5-triethylsilylpent-1-en-4-ynyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-3,3-dimethyl-4-oxopentan-2-yl] acetate has a molecular weight of 775.30 g/mol, XLogP of 10.37, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-5-[(2S,4Z,6R)-6-[(E)-3,3-dimethyl-5-triethylsilylpent-1-en-4-ynyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-3,3-dimethyl-4-oxopentan-2-yl] acetate is sourced from PubChem (CID 155929749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).