[(1R,5S,7R)-5-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-7-[5-(1,3-dioxolan-2-yl)pentyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate

C50H86O10Si — CID 45113355

IUPAC[(1R,5S,7R)-5-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-7-[5-(1,3-dioxolan-2-yl)pentyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate
SMILESC/C=C/OC(CCCCCCO[Si](C)(C)C(C)(C)C)[C@H](CCCCCC[C@@]12CC(OC(=O)CC(C)C)C[C@@H](O1)[C@@H](CCCCCC1OCCO1)O2)OCc1ccc(OC)cc1
InChIInChI=1S/C50H86O10Si/c1-10-31-53-43(22-17-12-14-21-32-57-61(8,9)49(4,5)6)44(56-38-40-26-28-41(52-7)29-27-40)23-16-11-13-20-30-50-37-42(58-47(51)35-39(2)3)36-46(60-50)45(59-50)24-18-15-19-25-48-54-33-34-55-48/h10,26-29,31,39,42-46,48H,11-25,30,32-38H2,1-9H3/b31-10+/t42?,43?,44-,45+,46+,50-/m0/s1
InChIKeyLWQIWPLPFJWQAA-DROINMDGSA-N
MW875.31 g/mol
LogP12.37
Rot. Bonds31

About [(1R,5S,7R)-5-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-7-[5-(1,3-dioxolan-2-yl)pentyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate

[(1R,5S,7R)-5-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-7-[5-(1,3-dioxolan-2-yl)pentyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate (PubChem CID 45113355) has the molecular formula C50H86O10Si and a molecular weight of 875.31 g/mol. Its IUPAC name is [(1R,5S,7R)-5-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-7-[5-(1,3-dioxolan-2-yl)pentyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1R,5S,7R)-5-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-7-[5-(1,3-dioxolan-2-yl)pentyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate
PubChem CID45113355
Molecular FormulaC50H86O10Si
Molecular Weight875.31 g/mol
Exact Mass874.60
IUPAC Name[(1R,5S,7R)-5-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-7-[5-(1,3-dioxolan-2-yl)pentyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate
SMILESC/C=C/OC(CCCCCCO[Si](C)(C)C(C)(C)C)[C@H](CCCCCC[C@@]12CC(OC(=O)CC(C)C)C[C@@H](O1)[C@@H](CCCCCC1OCCO1)O2)OCc1ccc(OC)cc1
InChIInChI=1S/C50H86O10Si/c1-10-31-53-43(22-17-12-14-21-32-57-61(8,9)49(4,5)6)44(56-38-40-26-28-41(52-7)29-27-40)23-16-11-13-20-30-50-37-42(58-47(51)35-39(2)3)36-46(60-50)45(59-50)24-18-15-19-25-48-54-33-34-55-48/h10,26-29,31,39,42-46,48H,11-25,30,32-38H2,1-9H3/b31-10+/t42?,43?,44-,45+,46+,50-/m0/s1
InChIKeyLWQIWPLPFJWQAA-DROINMDGSA-N
XLogP12.37
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.31
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(1R,5S,7R)-5-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-7-[5-(1,3-dioxolan-2-yl)pentyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate with MolForge

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Related Compounds

[1-[2-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-1,3-dithian-2-yl]-3-[(4R,5R)-5-[5-(1,3-dioxan-2-yl)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] 3-methylbutanoate
CID 101498480
tert-butyl-[5-(1,3-dioxolan-2-yl)pentoxy]-dimethylsilane
CID 162154454
(3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]hexan-2-one
CID 25191553
tert-butyl-[(2S)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]tetradecoxy]-diphenylsilane
CID 101416747
(7R)-3-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethyl)-5-(8-phenylmethoxyoctyl)-6,8-dioxabicyclo[3.2.1]octane
CID 134998605
[(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
tert-butyl-[(6R)-8,8-difluoro-6-(4-methoxyphenyl)sulfanyloct-7-enoxy]-dimethylsilane
CID 162623282
(4S)-3-[(E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]hex-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11306421
(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2-methylpent-2-enoic acid
CID 11349523
methyl (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-3-[(2R)-oxiran-2-yl]propanoate
CID 99772362
4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]butan-1-ol
CID 72970803
(3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-10-[tert-butyl(diphenyl)silyl]oxy-1-diethoxyphosphoryl-6-[(4-methoxyphenyl)methoxy]-3-methyldecan-2-one
CID 11262939

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,7R)-5-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-7-[5-(1,3-dioxolan-2-yl)pentyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate?
The IUPAC name of [(1R,5S,7R)-5-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-7-[5-(1,3-dioxolan-2-yl)pentyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate (CID 45113355) is [(1R,5S,7R)-5-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-7-[5-(1,3-dioxolan-2-yl)pentyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate.
What is the SMILES notation for [(1R,5S,7R)-5-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-7-[5-(1,3-dioxolan-2-yl)pentyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate?
The canonical SMILES for [(1R,5S,7R)-5-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-7-[5-(1,3-dioxolan-2-yl)pentyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate is C/C=C/OC(CCCCCCO[Si](C)(C)C(C)(C)C)[C@H](CCCCCC[C@@]12CC(OC(=O)CC(C)C)C[C@@H](O1)[C@@H](CCCCCC1OCCO1)O2)OCc1ccc(OC)cc1.
What is the InChIKey of [(1R,5S,7R)-5-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-7-[5-(1,3-dioxolan-2-yl)pentyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate?
The InChIKey is LWQIWPLPFJWQAA-DROINMDGSA-N. The full InChI is InChI=1S/C50H86O10Si/c1-10-31-53-43(22-17-12-14-21-32-57-61(8,9)49(4,5)6)44(56-38-40-26-28-41(52-7)29-27-40)23-16-11-13-20-30-50-37-42(58-47(51)35-39(2)3)36-46(60-50)45(59-50)24-18-15-19-25-48-54-33-34-55-48/h10,26-29,31,39,42-46,48H,11-25,30,32-38H2,1-9H3/b31-10+/t42?,43?,44-,45+,46+,50-/m0/s1.
What are the key properties of [(1R,5S,7R)-5-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-7-[5-(1,3-dioxolan-2-yl)pentyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate?
[(1R,5S,7R)-5-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-7-[5-(1,3-dioxolan-2-yl)pentyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate has a molecular weight of 875.31 g/mol, XLogP of 12.37, 31 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,7R)-5-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-7-[5-(1,3-dioxolan-2-yl)pentyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 45113355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).