[4-[4-but-3-enyl-2-chloro-5-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane

C49H73ClO6Si — CID 90454218

IUPAC[4-[4-but-3-enyl-2-chloro-5-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane
SMILESC=CCCc1cc(Cl)c(CCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)cc1C1O[C@H](COCCCC)[C@@H](OCCCC)[C@H](OCCCC)C1OCCCC
InChIInChI=1S/C49H73ClO6Si/c1-8-13-24-38-36-43(50)39(29-30-49(6,7)57(51,40-25-20-18-21-26-40)41-27-22-19-23-28-41)35-42(38)45-47(54-33-16-11-4)48(55-34-17-12-5)46(53-32-15-10-3)44(56-45)37-52-31-14-9-2/h8,18-23,25-28,35-36,44-48,51H,1,9-17,24,29-34,37H2,2-7H3/t44-,45?,46-,47?,48+/m1/s1
InChIKeyZDDMFJPQQCJBLX-LKLXBYQDSA-N
MW821.66 g/mol
LogP10.74
Rot. Bonds27

About [4-[4-but-3-enyl-2-chloro-5-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane

[4-[4-but-3-enyl-2-chloro-5-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane (PubChem CID 90454218) has the molecular formula C49H73ClO6Si and a molecular weight of 821.66 g/mol. Its IUPAC name is [4-[4-but-3-enyl-2-chloro-5-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane.

Molecular Properties

Compound Name[4-[4-but-3-enyl-2-chloro-5-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane
PubChem CID90454218
Molecular FormulaC49H73ClO6Si
Molecular Weight821.66 g/mol
Exact Mass820.49
IUPAC Name[4-[4-but-3-enyl-2-chloro-5-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane
SMILESC=CCCc1cc(Cl)c(CCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)cc1C1O[C@H](COCCCC)[C@@H](OCCCC)[C@H](OCCCC)C1OCCCC
InChIInChI=1S/C49H73ClO6Si/c1-8-13-24-38-36-43(50)39(29-30-49(6,7)57(51,40-25-20-18-21-26-40)41-27-22-19-23-28-41)35-42(38)45-47(54-33-16-11-4)48(55-34-17-12-5)46(53-32-15-10-3)44(56-45)37-52-31-14-9-2/h8,18-23,25-28,35-36,44-48,51H,1,9-17,24,29-34,37H2,2-7H3/t44-,45?,46-,47?,48+/m1/s1
InChIKeyZDDMFJPQQCJBLX-LKLXBYQDSA-N
XLogP10.74
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.66
LogP ≤ 510.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[4-but-3-enyl-2-chloro-5-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane with MolForge

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Related Compounds

(2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-enoxymethyl)phenyl]oxane
CID 89012348
4-(1-benzothiophen-2-ylmethyl)-5-chloro-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
CID 71199727
(2R,3R,4S,6S)-3,4-dibutoxy-6-(butoxymethyl)-2-[4-chloro-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-methoxyphenyl]oxan-2-ol
CID 71110675
tert-butyl-[[2-chloro-4-prop-2-enoxy-5-[(2R,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy]-diphenylsilane
CID 90073607
(3S,4R,5R,6R)-2-[3-(bromomethyl)-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
CID 70650758
5-chloro-4-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
CID 89494904
2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]acetohydrazide
CID 67471448
2-bromo-3-chloro-4-[(4-ethylphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
CID 89283894
(3R,6S)-4,5-dibutoxy-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-6-methoxyoxan-3-ol
CID 71103971
4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]benzoic acid
CID 89468664
7-chloro-6-[(4-methoxyphenyl)methyl]-4-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran
CID 90089106
[5-[(2S,4R,5R)-3-butoxy-5-(butoxymethyl)-4-phenylmethoxyoxolan-2-yl]-2,4-difluorophenyl]methyl acetate
CID 122661569

Frequently Asked Questions

What is the IUPAC name of [4-[4-but-3-enyl-2-chloro-5-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane?
The IUPAC name of [4-[4-but-3-enyl-2-chloro-5-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane (CID 90454218) is [4-[4-but-3-enyl-2-chloro-5-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane.
What is the SMILES notation for [4-[4-but-3-enyl-2-chloro-5-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane?
The canonical SMILES for [4-[4-but-3-enyl-2-chloro-5-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane is C=CCCc1cc(Cl)c(CCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)cc1C1O[C@H](COCCCC)[C@@H](OCCCC)[C@H](OCCCC)C1OCCCC.
What is the InChIKey of [4-[4-but-3-enyl-2-chloro-5-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane?
The InChIKey is ZDDMFJPQQCJBLX-LKLXBYQDSA-N. The full InChI is InChI=1S/C49H73ClO6Si/c1-8-13-24-38-36-43(50)39(29-30-49(6,7)57(51,40-25-20-18-21-26-40)41-27-22-19-23-28-41)35-42(38)45-47(54-33-16-11-4)48(55-34-17-12-5)46(53-32-15-10-3)44(56-45)37-52-31-14-9-2/h8,18-23,25-28,35-36,44-48,51H,1,9-17,24,29-34,37H2,2-7H3/t44-,45?,46-,47?,48+/m1/s1.
What are the key properties of [4-[4-but-3-enyl-2-chloro-5-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane?
[4-[4-but-3-enyl-2-chloro-5-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane has a molecular weight of 821.66 g/mol, XLogP of 10.74, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-but-3-enyl-2-chloro-5-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane is sourced from PubChem (CID 90454218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).