[(3R,4S,7R,8R,9S)-12-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyldodec-1-en-4-yl] benzoate

C36H56O5Si — CID 10746096

IUPAC[(3R,4S,7R,8R,9S)-12-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyldodec-1-en-4-yl] benzoate
SMILESC=C[C@@H](C)[C@H](CC[C@@H](C)[C@H](OCc1ccc(OC)cc1)[C@@H](C)CCCO[Si](C)(C)C(C)(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C36H56O5Si/c1-11-27(2)33(41-35(37)31-17-13-12-14-18-31)24-19-29(4)34(39-26-30-20-22-32(38-8)23-21-30)28(3)16-15-25-40-42(9,10)36(5,6)7/h11-14,17-18,20-23,27-29,33-34H,1,15-16,19,24-26H2,2-10H3/t27-,28+,29-,33+,34-/m1/s1
InChIKeyWIIWQFZTIKOBLZ-XYHMQKDISA-N
MW596.93 g/mol
LogP9.48
Rot. Bonds18

About [(3R,4S,7R,8R,9S)-12-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyldodec-1-en-4-yl] benzoate

[(3R,4S,7R,8R,9S)-12-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyldodec-1-en-4-yl] benzoate (PubChem CID 10746096) has the molecular formula C36H56O5Si and a molecular weight of 596.93 g/mol. Its IUPAC name is [(3R,4S,7R,8R,9S)-12-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyldodec-1-en-4-yl] benzoate.

Molecular Properties

Compound Name[(3R,4S,7R,8R,9S)-12-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyldodec-1-en-4-yl] benzoate
PubChem CID10746096
Molecular FormulaC36H56O5Si
Molecular Weight596.93 g/mol
Exact Mass596.39
IUPAC Name[(3R,4S,7R,8R,9S)-12-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyldodec-1-en-4-yl] benzoate
SMILESC=C[C@@H](C)[C@H](CC[C@@H](C)[C@H](OCc1ccc(OC)cc1)[C@@H](C)CCCO[Si](C)(C)C(C)(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C36H56O5Si/c1-11-27(2)33(41-35(37)31-17-13-12-14-18-31)24-19-29(4)34(39-26-30-20-22-32(38-8)23-21-30)28(3)16-15-25-40-42(9,10)36(5,6)7/h11-14,17-18,20-23,27-29,33-34H,1,15-16,19,24-26H2,2-10H3/t27-,28+,29-,33+,34-/m1/s1
InChIKeyWIIWQFZTIKOBLZ-XYHMQKDISA-N
XLogP9.48
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.93
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(3R,4S,7R,8R,9S)-12-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyldodec-1-en-4-yl] benzoate with MolForge

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Related Compounds

tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-enoxy]-dimethylsilane
CID 67148866
[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]butan-2-yl] benzoate
CID 156755731
(3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]hexan-2-one
CID 25191553
(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one
CID 52920734
1-[tert-butyl(dimethyl)silyl]oxyhex-5-en-3-yl benzoate
CID 168819463
[(3S,6S,7R,13S,14S,15R)-18-[tert-butyl(diphenyl)silyl]oxy-14-(methoxymethoxy)-3,7,13,15-tetramethyl-10-oxooctadec-1-en-6-yl] 4-nitrobenzoate
CID 134878906
[(3R,5S,7E,9E,11R,12R,14E)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-12-methyl-16-oxohexadeca-7,9,14-trien-3-yl] benzoate
CID 11434479
(3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-4,4,6,8-tetramethylundecan-5-one
CID 101420356
phenyl (2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypentanoate
CID 10971723
(4S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-7,9-dimethyl-10-phenylmethoxydecan-2-one
CID 11318925
(2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol
CID 24749437
4-[4-[tert-butyl(dimethyl)silyl]oxybutan-2-yloxymethyl]benzoic acid
CID 68630096

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,7R,8R,9S)-12-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyldodec-1-en-4-yl] benzoate?
The IUPAC name of [(3R,4S,7R,8R,9S)-12-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyldodec-1-en-4-yl] benzoate (CID 10746096) is [(3R,4S,7R,8R,9S)-12-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyldodec-1-en-4-yl] benzoate.
What is the SMILES notation for [(3R,4S,7R,8R,9S)-12-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyldodec-1-en-4-yl] benzoate?
The canonical SMILES for [(3R,4S,7R,8R,9S)-12-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyldodec-1-en-4-yl] benzoate is C=C[C@@H](C)[C@H](CC[C@@H](C)[C@H](OCc1ccc(OC)cc1)[C@@H](C)CCCO[Si](C)(C)C(C)(C)C)OC(=O)c1ccccc1.
What is the InChIKey of [(3R,4S,7R,8R,9S)-12-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyldodec-1-en-4-yl] benzoate?
The InChIKey is WIIWQFZTIKOBLZ-XYHMQKDISA-N. The full InChI is InChI=1S/C36H56O5Si/c1-11-27(2)33(41-35(37)31-17-13-12-14-18-31)24-19-29(4)34(39-26-30-20-22-32(38-8)23-21-30)28(3)16-15-25-40-42(9,10)36(5,6)7/h11-14,17-18,20-23,27-29,33-34H,1,15-16,19,24-26H2,2-10H3/t27-,28+,29-,33+,34-/m1/s1.
What are the key properties of [(3R,4S,7R,8R,9S)-12-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyldodec-1-en-4-yl] benzoate?
[(3R,4S,7R,8R,9S)-12-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyldodec-1-en-4-yl] benzoate has a molecular weight of 596.93 g/mol, XLogP of 9.48, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,7R,8R,9S)-12-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyldodec-1-en-4-yl] benzoate is sourced from PubChem (CID 10746096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).