[(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

C47H67NO8Si — CID 134878906

IUPAC[(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
SMILESC=C[C@@H](C)CC[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H](C)CCC(=O)CC[C@H](C)[C@@H](OCOC)[C@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C47H67NO8Si/c1-10-35(2)23-32-44(56-46(50)39-26-28-40(29-27-39)48(51)52)36(3)24-30-41(49)31-25-38(5)45(54-34-53-9)37(4)18-17-33-55-57(47(6,7)8,42-19-13-11-14-20-42)43-21-15-12-16-22-43/h10-16,19-22,26-29,35-38,44-45H,1,17-18,23-25,30-34H2,2-9H3/t35-,36-,37-,38+,44+,45+/m1/s1
InChIKeyTUKAWUVHHHCHDC-YHQHDQDMSA-N
MW802.14 g/mol
LogP10.11
Rot. Bonds26

About [(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

[(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 (PubChem CID 134878906) has the molecular formula C47H67NO8Si and a molecular weight of 802.14 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134878906
Molecular FormulaC47H67NO8Si
Molecular Weight802.14 g/mol
Exact Mass801.46
IUPAC Name[(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
SMILESC=C[C@@H](C)CC[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H](C)CCC(=O)CC[C@H](C)[C@@H](OCOC)[C@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C47H67NO8Si/c1-10-35(2)23-32-44(56-46(50)39-26-28-40(29-27-39)48(51)52)36(3)24-30-41(49)31-25-38(5)45(54-34-53-9)37(4)18-17-33-55-57(47(6,7)8,42-19-13-11-14-20-42)43-21-15-12-16-22-43/h10-16,19-22,26-29,35-38,44-45H,1,17-18,23-25,30-34H2,2-9H3/t35-,36-,37-,38+,44+,45+/m1/s1
InChIKeyTUKAWUVHHHCHDC-YHQHDQDMSA-N
XLogP10.11
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.14
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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-[(2S,3R,4R)-3-(methoxymethoxy)-2,4-dimethylhex-5-enoxy]-diphenylsilane
CID 132549370
5-[tert-butyl(diphenyl)silyl]oxy-2-methylpentanal
CID 72966538
[(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] benzoate;[(4R)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate
CID 159916435
[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-nitrooxypentan-2-yl] nitrate
CID 58812389
[(4R,7S)-1-[tert-butyl(diphenyl)silyl]oxy-7-methylnon-8-en-4-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate
CID 102375028
(3S)-8-[tert-butyl(diphenyl)silyl]oxyoct-1-en-3-ol
CID 174143208
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
(3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)-3-methylpentan-1-ol
CID 11742663
(6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate
CID 170788041
(3S,4R,5S,7S,8S,12R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-16-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethoxy-5-(methoxymethoxy)-4,8,12,14-tetramethyl-11-oxohexadecanal
CID 16732979
ethyl (2R,3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2,4-dimethylpentanoate
CID 11134524

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C[C@@H](C)CC[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H](C)CCC(=O)CC[C@H](C)[C@@H](OCOC)[C@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(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?
The InChIKey is TUKAWUVHHHCHDC-YHQHDQDMSA-N. The full InChI is InChI=1S/C47H67NO8Si/c1-10-35(2)23-32-44(56-46(50)39-26-28-40(29-27-39)48(51)52)36(3)24-30-41(49)31-25-38(5)45(54-34-53-9)37(4)18-17-33-55-57(47(6,7)8,42-19-13-11-14-20-42)43-21-15-12-16-22-43/h10-16,19-22,26-29,35-38,44-45H,1,17-18,23-25,30-34H2,2-9H3/t35-,36-,37-,38+,44+,45+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 802.14 g/mol, XLogP of 10.11, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134878906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).