(E,2S,8Z,10R)-10-hydroxy-1-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-11-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-2-phenylmethoxy-8-[2-tri(propan-2-yl)silyloxyethylidene]undec-5-en-4-one

C47H74O9Si — CID 53473702

IUPAC(E,2S,8Z,10R)-10-hydroxy-1-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-11-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-2-phenylmethoxy-8-[2-tri(propan-2-yl)silyloxyethylidene]undec-5-en-4-one
SMILESCOc1ccc(COC[C@H](O)C/C(=C\CO[Si](C(C)C)(C(C)C)C(C)C)C/C=C/C(=O)C(C)(C)[C@H](C[C@H]2C[C@H](CCO)OC(C)(C)O2)OCc2ccccc2)cc1
InChIInChI=1S/C47H74O9Si/c1-34(2)57(35(3)4,36(5)6)54-27-25-37(28-40(49)33-52-31-39-20-22-41(51-11)23-21-39)18-15-19-44(50)46(7,8)45(53-32-38-16-13-12-14-17-38)30-43-29-42(24-26-48)55-47(9,10)56-43/h12-17,19-23,25,34-36,40,42-43,45,48-49H,18,24,26-33H2,1-11H3/b19-15+,37-25-/t40-,42+,43-,45+/m1/s1
InChIKeyBAXUNXOYWFNXBA-JVSVXYMKSA-N
MW811.19 g/mol
LogP9.89
Rot. Bonds25

About (E,2S,8Z,10R)-10-hydroxy-1-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-11-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-2-phenylmethoxy-8-[2-tri(propan-2-yl)silyloxyethylidene]undec-5-en-4-one

(E,2S,8Z,10R)-10-hydroxy-1-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-11-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-2-phenylmethoxy-8-[2-tri(propan-2-yl)silyloxyethylidene]undec-5-en-4-one (PubChem CID 53473702) has the molecular formula C47H74O9Si and a molecular weight of 811.19 g/mol. Its IUPAC name is (E,2S,8Z,10R)-10-hydroxy-1-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-11-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-2-phenylmethoxy-8-[2-tri(propan-2-yl)silyloxyethylidene]undec-5-en-4-one.

Molecular Properties

Compound Name(E,2S,8Z,10R)-10-hydroxy-1-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-11-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-2-phenylmethoxy-8-[2-tri(propan-2-yl)silyloxyethylidene]undec-5-en-4-one
PubChem CID53473702
Molecular FormulaC47H74O9Si
Molecular Weight811.19 g/mol
Exact Mass810.51
IUPAC Name(E,2S,8Z,10R)-10-hydroxy-1-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-11-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-2-phenylmethoxy-8-[2-tri(propan-2-yl)silyloxyethylidene]undec-5-en-4-one
SMILESCOc1ccc(COC[C@H](O)C/C(=C\CO[Si](C(C)C)(C(C)C)C(C)C)C/C=C/C(=O)C(C)(C)[C@H](C[C@H]2C[C@H](CCO)OC(C)(C)O2)OCc2ccccc2)cc1
InChIInChI=1S/C47H74O9Si/c1-34(2)57(35(3)4,36(5)6)54-27-25-37(28-40(49)33-52-31-39-20-22-41(51-11)23-21-39)18-15-19-44(50)46(7,8)45(53-32-38-16-13-12-14-17-38)30-43-29-42(24-26-48)55-47(9,10)56-43/h12-17,19-23,25,34-36,40,42-43,45,48-49H,18,24,26-33H2,1-11H3/b19-15+,37-25-/t40-,42+,43-,45+/m1/s1
InChIKeyBAXUNXOYWFNXBA-JVSVXYMKSA-N
XLogP9.89
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.19
LogP ≤ 59.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,2S,8Z,10R)-10-hydroxy-1-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-11-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-2-phenylmethoxy-8-[2-tri(propan-2-yl)silyloxyethylidene]undec-5-en-4-one with MolForge

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Related Compounds

(4S)-5-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]-3,3-dimethyl-4-phenylmethoxypentan-2-one
CID 139249843
[(2R,3R)-1-[(4S,6R)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butan-2-yl] 2,2-dimethylpropanoate
CID 11320021
2-[(4S,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethanol
CID 25058663
prop-2-enyl (3R)-3-hydroxy-4-[(2R,4S,6S)-6-methoxy-6-[[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]methyl]-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]butanoate
CID 53473783
3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol
CID 10496214
triethyl-[(2R,4Z)-1-[(4-methoxyphenyl)methoxy]-4-[2-tri(propan-2-yl)silyloxyethylidene]hept-6-en-2-yl]oxysilane
CID 177405989
(1R,2S)-1-[(3aS,4R,6S,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-[(4-methoxyphenyl)methoxy]propane-1,2-diol
CID 102112676
2-[(4R,6S)-6-benzyl-2,2-dimethyl-1,3-dioxan-4-yl]ethanol
CID 135083223
(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-2-ol
CID 10869218
[(2R,3R,7R,8S)-8-[4-[(2R,3S,4S,6R)-3,4-dihydroxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-2-oxobutyl]-7-[(4-methoxyphenyl)methoxy]-8-methyl-3-tri(propan-2-yl)silyloxyoxocan-2-yl]methyl 2,2-dimethylpropanoate
CID 11707780
tert-butyl (3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexanoate
CID 141144688
(3S)-4-[(4S,6S)-6-[[(4S,6R)-6-[(2R)-4-hydroxy-2-(phenylmethoxymethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butan-1-ol
CID 11585531

Frequently Asked Questions

What is the IUPAC name of (E,2S,8Z,10R)-10-hydroxy-1-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-11-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-2-phenylmethoxy-8-[2-tri(propan-2-yl)silyloxyethylidene]undec-5-en-4-one?
The IUPAC name of (E,2S,8Z,10R)-10-hydroxy-1-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-11-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-2-phenylmethoxy-8-[2-tri(propan-2-yl)silyloxyethylidene]undec-5-en-4-one (CID 53473702) is (E,2S,8Z,10R)-10-hydroxy-1-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-11-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-2-phenylmethoxy-8-[2-tri(propan-2-yl)silyloxyethylidene]undec-5-en-4-one.
What is the SMILES notation for (E,2S,8Z,10R)-10-hydroxy-1-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-11-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-2-phenylmethoxy-8-[2-tri(propan-2-yl)silyloxyethylidene]undec-5-en-4-one?
The canonical SMILES for (E,2S,8Z,10R)-10-hydroxy-1-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-11-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-2-phenylmethoxy-8-[2-tri(propan-2-yl)silyloxyethylidene]undec-5-en-4-one is COc1ccc(COC[C@H](O)C/C(=C\CO[Si](C(C)C)(C(C)C)C(C)C)C/C=C/C(=O)C(C)(C)[C@H](C[C@H]2C[C@H](CCO)OC(C)(C)O2)OCc2ccccc2)cc1.
What is the InChIKey of (E,2S,8Z,10R)-10-hydroxy-1-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-11-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-2-phenylmethoxy-8-[2-tri(propan-2-yl)silyloxyethylidene]undec-5-en-4-one?
The InChIKey is BAXUNXOYWFNXBA-JVSVXYMKSA-N. The full InChI is InChI=1S/C47H74O9Si/c1-34(2)57(35(3)4,36(5)6)54-27-25-37(28-40(49)33-52-31-39-20-22-41(51-11)23-21-39)18-15-19-44(50)46(7,8)45(53-32-38-16-13-12-14-17-38)30-43-29-42(24-26-48)55-47(9,10)56-43/h12-17,19-23,25,34-36,40,42-43,45,48-49H,18,24,26-33H2,1-11H3/b19-15+,37-25-/t40-,42+,43-,45+/m1/s1.
What are the key properties of (E,2S,8Z,10R)-10-hydroxy-1-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-11-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-2-phenylmethoxy-8-[2-tri(propan-2-yl)silyloxyethylidene]undec-5-en-4-one?
(E,2S,8Z,10R)-10-hydroxy-1-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-11-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-2-phenylmethoxy-8-[2-tri(propan-2-yl)silyloxyethylidene]undec-5-en-4-one has a molecular weight of 811.19 g/mol, XLogP of 9.89, 25 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,8Z,10R)-10-hydroxy-1-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-11-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-2-phenylmethoxy-8-[2-tri(propan-2-yl)silyloxyethylidene]undec-5-en-4-one is sourced from PubChem (CID 53473702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).