[(4R,6S,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-1-phenylmethoxydec-9-en-4-yl] 2-methoxy-6-prop-2-enylbenzoate

C45H56O5Si — CID 101095816

IUPAC[(4R,6S,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-1-phenylmethoxydec-9-en-4-yl] 2-methoxy-6-prop-2-enylbenzoate
SMILESC=CCc1cccc(OC)c1C(=O)O[C@H](CCCOCc1ccccc1)C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)CC=C
InChIInChI=1S/C45H56O5Si/c1-8-21-35(3)42(50-51(45(4,5)6,39-27-15-11-16-28-39)40-29-17-12-18-30-40)33-38(26-20-32-48-34-36-23-13-10-14-24-36)49-44(46)43-37(22-9-2)25-19-31-41(43)47-7/h8-19,23-25,27-31,35,38,42H,1-2,20-22,26,32-34H2,3-7H3/t35-,38-,42+/m1/s1
InChIKeySQWHDNAANQFLFB-HQUODVNOSA-N
MW705.02 g/mol
LogP9.49
Rot. Bonds20

About [(4R,6S,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-1-phenylmethoxydec-9-en-4-yl] 2-methoxy-6-prop-2-enylbenzoate

[(4R,6S,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-1-phenylmethoxydec-9-en-4-yl] 2-methoxy-6-prop-2-enylbenzoate (PubChem CID 101095816) has the molecular formula C45H56O5Si and a molecular weight of 705.02 g/mol. Its IUPAC name is [(4R,6S,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-1-phenylmethoxydec-9-en-4-yl] 2-methoxy-6-prop-2-enylbenzoate.

Molecular Properties

Compound Name[(4R,6S,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-1-phenylmethoxydec-9-en-4-yl] 2-methoxy-6-prop-2-enylbenzoate
PubChem CID101095816
Molecular FormulaC45H56O5Si
Molecular Weight705.02 g/mol
Exact Mass704.39
IUPAC Name[(4R,6S,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-1-phenylmethoxydec-9-en-4-yl] 2-methoxy-6-prop-2-enylbenzoate
SMILESC=CCc1cccc(OC)c1C(=O)O[C@H](CCCOCc1ccccc1)C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)CC=C
InChIInChI=1S/C45H56O5Si/c1-8-21-35(3)42(50-51(45(4,5)6,39-27-15-11-16-28-39)40-29-17-12-18-30-40)33-38(26-20-32-48-34-36-23-13-10-14-24-36)49-44(46)43-37(22-9-2)25-19-31-41(43)47-7/h8-19,23-25,27-31,35,38,42H,1-2,20-22,26,32-34H2,3-7H3/t35-,38-,42+/m1/s1
InChIKeySQWHDNAANQFLFB-HQUODVNOSA-N
XLogP9.49
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.02
LogP ≤ 59.49
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'}

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Related Compounds

(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-8-phenylmethoxyoctanal
CID 11168008
tert-butyl-diphenyl-[(3R)-6-phenylmethoxyhex-1-en-3-yl]oxysilane
CID 134833176
tert-butyl-diphenyl-[(3R)-7-phenylmethoxyhept-1-en-3-yl]oxysilane
CID 57341570
tert-butyl-[(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-10-[(2R,3R)-3-methyl-1-phenylmethoxyhex-5-en-2-yl]oxyundec-10-enoxy]-diphenylsilane
CID 24938592
tert-butyl-diphenyl-[(3R)-6-phenylmethoxyhex-1-yn-3-yl]oxysilane
CID 134872566
(4S,5R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-5-methylhept-1-en-4-ol
CID 11731013
magnesium;tert-butyl-diphenyl-[(4R)-1-phenylmethoxytetradecan-4-yl]oxysilane;bromide
CID 11125202
(4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-12-phenylmethoxydodec-1-en-6-one
CID 67268331
1-[tert-butyl(diphenyl)silyl]oxy-5-phenylmethoxypentan-2-ol
CID 11762130
[(4R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyloct-7-en-4-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 11342782
[(4R,6R,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7,8-dihydroxyoctan-4-yl] hex-5-enoate
CID 134938019
[(4S,5S,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methyl-7-oxohept-1-en-4-yl] benzoate
CID 53495958

Frequently Asked Questions

What is the IUPAC name of [(4R,6S,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-1-phenylmethoxydec-9-en-4-yl] 2-methoxy-6-prop-2-enylbenzoate?
The IUPAC name of [(4R,6S,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-1-phenylmethoxydec-9-en-4-yl] 2-methoxy-6-prop-2-enylbenzoate (CID 101095816) is [(4R,6S,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-1-phenylmethoxydec-9-en-4-yl] 2-methoxy-6-prop-2-enylbenzoate.
What is the SMILES notation for [(4R,6S,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-1-phenylmethoxydec-9-en-4-yl] 2-methoxy-6-prop-2-enylbenzoate?
The canonical SMILES for [(4R,6S,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-1-phenylmethoxydec-9-en-4-yl] 2-methoxy-6-prop-2-enylbenzoate is C=CCc1cccc(OC)c1C(=O)O[C@H](CCCOCc1ccccc1)C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)CC=C.
What is the InChIKey of [(4R,6S,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-1-phenylmethoxydec-9-en-4-yl] 2-methoxy-6-prop-2-enylbenzoate?
The InChIKey is SQWHDNAANQFLFB-HQUODVNOSA-N. The full InChI is InChI=1S/C45H56O5Si/c1-8-21-35(3)42(50-51(45(4,5)6,39-27-15-11-16-28-39)40-29-17-12-18-30-40)33-38(26-20-32-48-34-36-23-13-10-14-24-36)49-44(46)43-37(22-9-2)25-19-31-41(43)47-7/h8-19,23-25,27-31,35,38,42H,1-2,20-22,26,32-34H2,3-7H3/t35-,38-,42+/m1/s1.
What are the key properties of [(4R,6S,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-1-phenylmethoxydec-9-en-4-yl] 2-methoxy-6-prop-2-enylbenzoate?
[(4R,6S,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-1-phenylmethoxydec-9-en-4-yl] 2-methoxy-6-prop-2-enylbenzoate has a molecular weight of 705.02 g/mol, XLogP of 9.49, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-1-phenylmethoxydec-9-en-4-yl] 2-methoxy-6-prop-2-enylbenzoate is sourced from PubChem (CID 101095816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).