(E,2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-ol

C41H53NO3Si — CID 10556061

IUPAC(E,2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-ol
SMILESCC(C)(C)[Si](C)(C)OCCCC/C=C/[C@H](O)[C@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H53NO3Si/c1-40(2,3)46(4,5)45-31-21-7-6-20-30-39(43)38(33-44-32-34-22-12-8-13-23-34)42-41(35-24-14-9-15-25-35,36-26-16-10-17-27-36)37-28-18-11-19-29-37/h8-20,22-30,38-39,42-43H,6-7,21,31-33H2,1-5H3/b30-20+/t38-,39-/m0/s1
InChIKeyYSZWCUNQLMJEDU-MFVDIAPFSA-N
MW635.97 g/mol
LogP9.26
Rot. Bonds17

About (E,2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-ol

(E,2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-ol (PubChem CID 10556061) has the molecular formula C41H53NO3Si and a molecular weight of 635.97 g/mol. Its IUPAC name is (E,2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-ol.

Molecular Properties

Compound Name(E,2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-ol
PubChem CID10556061
Molecular FormulaC41H53NO3Si
Molecular Weight635.97 g/mol
Exact Mass635.38
IUPAC Name(E,2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-ol
SMILESCC(C)(C)[Si](C)(C)OCCCC/C=C/[C@H](O)[C@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H53NO3Si/c1-40(2,3)46(4,5)45-31-21-7-6-20-30-39(43)38(33-44-32-34-22-12-8-13-23-34)42-41(35-24-14-9-15-25-35,36-26-16-10-17-27-36)37-28-18-11-19-29-37/h8-20,22-30,38-39,42-43H,6-7,21,31-33H2,1-5H3/b30-20+/t38-,39-/m0/s1
InChIKeyYSZWCUNQLMJEDU-MFVDIAPFSA-N
XLogP9.26
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.97
LogP ≤ 59.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (E,2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,2S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-one
CID 10651671
(E,2S,5S)-1,6-bis(phenylmethoxy)-2-N,5-N-ditritylhex-3-ene-2,5-diamine
CID 71714200
(E,2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-1-phenylmethoxyhept-4-en-3-ol
CID 101339682
(Z,5S,6S)-12-[tert-butyl(dimethyl)silyl]oxydodec-7-ene-5,6-diol
CID 10853935
(2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(tritylamino)pentanedioic acid
CID 70941521
(E,2S,5R)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-N-tritylhex-3-en-2-amine
CID 24949039
(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxybutan-2-yl]hex-2-enal
CID 10938011
methyl (E)-3-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxybutan-2-yl]oxyprop-2-enoate
CID 10894529
methyl (E,2S)-2-hydroxy-8-phenylmethoxyoct-3-eneperoxoate
CID 139266600
methyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate
CID 134881146
(E,2R,3R)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxyhex-4-ene-2,3-diol
CID 11348751
(3S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-7-phenylmethoxyheptane-3,5-diol
CID 134970527

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-ol?
The IUPAC name of (E,2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-ol (CID 10556061) is (E,2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-ol.
What is the SMILES notation for (E,2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-ol?
The canonical SMILES for (E,2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-ol is CC(C)(C)[Si](C)(C)OCCCC/C=C/[C@H](O)[C@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E,2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-ol?
The InChIKey is YSZWCUNQLMJEDU-MFVDIAPFSA-N. The full InChI is InChI=1S/C41H53NO3Si/c1-40(2,3)46(4,5)45-31-21-7-6-20-30-39(43)38(33-44-32-34-22-12-8-13-23-34)42-41(35-24-14-9-15-25-35,36-26-16-10-17-27-36)37-28-18-11-19-29-37/h8-20,22-30,38-39,42-43H,6-7,21,31-33H2,1-5H3/b30-20+/t38-,39-/m0/s1.
What are the key properties of (E,2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-ol?
(E,2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-ol has a molecular weight of 635.97 g/mol, XLogP of 9.26, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-ol is sourced from PubChem (CID 10556061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).