(3R,5S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-N,10,10-triphenyldec-9-enamide

C44H57NO5Si — CID 100948991

IUPAC(3R,5S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-N,10,10-triphenyldec-9-enamide
SMILESCOc1ccc(CO[C@@H](C[C@H](O)C[C@H](CC(=O)Nc2ccccc2)O[Si](C)(C)C(C)(C)C)C(C)(C)C=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H57NO5Si/c1-43(2,3)51(7,8)50-39(30-42(47)45-36-22-16-11-17-23-36)28-37(46)29-41(49-32-33-24-26-38(48-6)27-25-33)44(4,5)31-40(34-18-12-9-13-19-34)35-20-14-10-15-21-35/h9-27,31,37,39,41,46H,28-30,32H2,1-8H3,(H,45,47)/t37-,39-,41+/m1/s1
InChIKeyCMIHFKUMEIWBCA-QNLNERIASA-N
MW708.03 g/mol
LogP10.30
Rot. Bonds17

About (3R,5S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-N,10,10-triphenyldec-9-enamide

(3R,5S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-N,10,10-triphenyldec-9-enamide (PubChem CID 100948991) has the molecular formula C44H57NO5Si and a molecular weight of 708.03 g/mol. Its IUPAC name is (3R,5S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-N,10,10-triphenyldec-9-enamide.

Molecular Properties

Compound Name(3R,5S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-N,10,10-triphenyldec-9-enamide
PubChem CID100948991
Molecular FormulaC44H57NO5Si
Molecular Weight708.03 g/mol
Exact Mass707.40
IUPAC Name(3R,5S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-N,10,10-triphenyldec-9-enamide
SMILESCOc1ccc(CO[C@@H](C[C@H](O)C[C@H](CC(=O)Nc2ccccc2)O[Si](C)(C)C(C)(C)C)C(C)(C)C=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H57NO5Si/c1-43(2,3)51(7,8)50-39(30-42(47)45-36-22-16-11-17-23-36)28-37(46)29-41(49-32-33-24-26-38(48-6)27-25-33)44(4,5)31-40(34-18-12-9-13-19-34)35-20-14-10-15-21-35/h9-27,31,37,39,41,46H,28-30,32H2,1-8H3,(H,45,47)/t37-,39-,41+/m1/s1
InChIKeyCMIHFKUMEIWBCA-QNLNERIASA-N
XLogP10.30
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.03
LogP ≤ 510.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,5S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-N,10,10-triphenyldec-9-enamide with MolForge

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Related Compounds

methyl (5S,7S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-3-oxo-10,10-diphenyldec-9-enoate
CID 10962482
(E,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione
CID 71154073
(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
CID 11273742
(3S,5R,6R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-6-phenylmethoxynonanal
CID 10532125
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]hexane-1,2-diol
CID 46211134
phenyl (3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyoct-7-enoate
CID 24997824
methyl (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-6-methyloct-6-enoate
CID 16732375
(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2-methylpent-2-enoic acid
CID 11349523
(4S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-7-(phenylmethoxymethoxy)octanal
CID 139249779
(4S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-7,9-dimethyl-10-phenylmethoxydecan-2-one
CID 11318925
N'-hydroxy-2-[(4-methoxyphenyl)methoxy]-N-phenylheptanediamide
CID 25065926
(E,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyloct-6-en-1-ol
CID 10873547

Frequently Asked Questions

What is the IUPAC name of (3R,5S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-N,10,10-triphenyldec-9-enamide?
The IUPAC name of (3R,5S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-N,10,10-triphenyldec-9-enamide (CID 100948991) is (3R,5S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-N,10,10-triphenyldec-9-enamide.
What is the SMILES notation for (3R,5S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-N,10,10-triphenyldec-9-enamide?
The canonical SMILES for (3R,5S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-N,10,10-triphenyldec-9-enamide is COc1ccc(CO[C@@H](C[C@H](O)C[C@H](CC(=O)Nc2ccccc2)O[Si](C)(C)C(C)(C)C)C(C)(C)C=C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (3R,5S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-N,10,10-triphenyldec-9-enamide?
The InChIKey is CMIHFKUMEIWBCA-QNLNERIASA-N. The full InChI is InChI=1S/C44H57NO5Si/c1-43(2,3)51(7,8)50-39(30-42(47)45-36-22-16-11-17-23-36)28-37(46)29-41(49-32-33-24-26-38(48-6)27-25-33)44(4,5)31-40(34-18-12-9-13-19-34)35-20-14-10-15-21-35/h9-27,31,37,39,41,46H,28-30,32H2,1-8H3,(H,45,47)/t37-,39-,41+/m1/s1.
What are the key properties of (3R,5S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-N,10,10-triphenyldec-9-enamide?
(3R,5S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-N,10,10-triphenyldec-9-enamide has a molecular weight of 708.03 g/mol, XLogP of 10.30, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-N,10,10-triphenyldec-9-enamide is sourced from PubChem (CID 100948991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).