(Z)-1-[2-[(2R)-1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-one

C44H68O8Si2 — CID 135073821

IUPAC(Z)-1-[2-[(2R)-1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-one
SMILESC[C@H](C[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)C1(CCC(=O)C/C=C\[C@H]2COC(C)(C)O2)OCCO1
InChIInChI=1S/C44H68O8Si2/c1-33(44(46-27-28-47-44)26-25-34(45)19-18-20-35-31-48-43(8,9)51-35)29-39-40(52-53(10,11)41(2,3)4)30-36(50-39)32-49-54(42(5,6)7,37-21-14-12-15-22-37)38-23-16-13-17-24-38/h12-18,20-24,33,35-36,39-40H,19,25-32H2,1-11H3/b20-18-/t33-,35+,36+,39-,40-/m1/s1
InChIKeyMFZRONNRWBABBN-ZQSRPSSVSA-N
MW781.19 g/mol
LogP8.33
Rot. Bonds16

About (Z)-1-[2-[(2R)-1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-one

(Z)-1-[2-[(2R)-1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-one (PubChem CID 135073821) has the molecular formula C44H68O8Si2 and a molecular weight of 781.19 g/mol. Its IUPAC name is (Z)-1-[2-[(2R)-1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-one.

Molecular Properties

Compound Name(Z)-1-[2-[(2R)-1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-one
PubChem CID135073821
Molecular FormulaC44H68O8Si2
Molecular Weight781.19 g/mol
Exact Mass780.45
IUPAC Name(Z)-1-[2-[(2R)-1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-one
SMILESC[C@H](C[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)C1(CCC(=O)C/C=C\[C@H]2COC(C)(C)O2)OCCO1
InChIInChI=1S/C44H68O8Si2/c1-33(44(46-27-28-47-44)26-25-34(45)19-18-20-35-31-48-43(8,9)51-35)29-39-40(52-53(10,11)41(2,3)4)30-36(50-39)32-49-54(42(5,6)7,37-21-14-12-15-22-37)38-23-16-13-17-24-38/h12-18,20-24,33,35-36,39-40H,19,25-32H2,1-11H3/b20-18-/t33-,35+,36+,39-,40-/m1/s1
InChIKeyMFZRONNRWBABBN-ZQSRPSSVSA-N
XLogP8.33
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.19
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-1-[2-[(2R)-1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-[(2R,3E,5E)-6-[(4R,5R)-5-[(E)-4-[(2S,5S)-5-[(1R,2R,3R,6E)-1-(methoxymethoxy)-3,9-dimethyl-5-methylidene-2-tri(propan-2-yl)silyloxydeca-6,9-dienyl]oxolan-2-yl]but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhexa-3,5-dienoxy]-diphenylsilane
CID 15953295
(2S)-5-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-1-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-2-methylpentan-3-one
CID 101118185
(2R)-1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-5-[2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enyl]-1,3-dioxolan-2-yl]-2-methylpentan-3-one
CID 135073933
methyl (5R)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(1S,2R)-2-[(E)-2-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethenyl]cyclopropyl]pentanoate
CID 10985126
(2S)-4-[(E,2R,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-[(2R,5R)-5-[(2R,5R)-5-[(2R)-dodec-4-yn-2-yl]oxolan-2-yl]oxolan-2-yl]-11-(methoxymethoxy)undec-6-en-8-ynyl]-2-methyl-2H-furan-5-one
CID 57660960
(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-3-methylheptan-2-one
CID 58077725
(5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-3-methylheptan-2-one
CID 58990977
(2S)-4-[(E,2S,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-[(2R,5R)-5-[(2R,5R)-5-[(2R)-dodec-4-yn-2-yl]oxolan-2-yl]oxolan-2-yl]-11-(methoxymethoxy)undec-6-en-8-ynyl]-2-methyl-2H-furan-5-one
CID 88902759
(2S)-4-[(E,2R,9R)-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-9-(methoxymethoxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)nonyl]oxolan-2-yl]oxolan-2-yl]non-6-enyl]-2-methyl-2H-furan-5-one
CID 89207860
(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-3-methylheptan-2-one
CID 89798522
(2S)-4-[(E,2R,13R)-2-[tert-butyl(diphenyl)silyl]oxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridec-9-enyl]-2-methyl-2H-furan-5-one
CID 10533878
(2S)-4-[(E,2R,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]undec-5-enyl]-2-methyl-2H-furan-5-one
CID 10677335

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-[(2R)-1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-one?
The IUPAC name of (Z)-1-[2-[(2R)-1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-one (CID 135073821) is (Z)-1-[2-[(2R)-1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-one.
What is the SMILES notation for (Z)-1-[2-[(2R)-1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-one?
The canonical SMILES for (Z)-1-[2-[(2R)-1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-one is C[C@H](C[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)C1(CCC(=O)C/C=C\[C@H]2COC(C)(C)O2)OCCO1.
What is the InChIKey of (Z)-1-[2-[(2R)-1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-one?
The InChIKey is MFZRONNRWBABBN-ZQSRPSSVSA-N. The full InChI is InChI=1S/C44H68O8Si2/c1-33(44(46-27-28-47-44)26-25-34(45)19-18-20-35-31-48-43(8,9)51-35)29-39-40(52-53(10,11)41(2,3)4)30-36(50-39)32-49-54(42(5,6)7,37-21-14-12-15-22-37)38-23-16-13-17-24-38/h12-18,20-24,33,35-36,39-40H,19,25-32H2,1-11H3/b20-18-/t33-,35+,36+,39-,40-/m1/s1.
What are the key properties of (Z)-1-[2-[(2R)-1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-one?
(Z)-1-[2-[(2R)-1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-one has a molecular weight of 781.19 g/mol, XLogP of 8.33, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2-[(2R)-1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-one is sourced from PubChem (CID 135073821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).