(E,2R,3S,4S)-4-(benzhydrylamino)-3-[tert-butyl(dimethyl)silyl]oxy-1-pentan-3-yloxy-6-phenylhex-5-en-2-ol

C36H51NO3Si — CID 134841598

IUPAC(E,2R,3S,4S)-4-(benzhydrylamino)-3-[tert-butyl(dimethyl)silyl]oxy-1-pentan-3-yloxy-6-phenylhex-5-en-2-ol
SMILESCCC(CC)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/c1ccccc1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H51NO3Si/c1-8-31(9-2)39-27-33(38)35(40-41(6,7)36(3,4)5)32(26-25-28-19-13-10-14-20-28)37-34(29-21-15-11-16-22-29)30-23-17-12-18-24-30/h10-26,31-35,37-38H,8-9,27H2,1-7H3/b26-25+/t32-,33+,35-/m0/s1
InChIKeyHVACJFRFKWROTQ-UAIHHHSDSA-N
MW573.89 g/mol
LogP8.40
Rot. Bonds15

About (E,2R,3S,4S)-4-(benzhydrylamino)-3-[tert-butyl(dimethyl)silyl]oxy-1-pentan-3-yloxy-6-phenylhex-5-en-2-ol

(E,2R,3S,4S)-4-(benzhydrylamino)-3-[tert-butyl(dimethyl)silyl]oxy-1-pentan-3-yloxy-6-phenylhex-5-en-2-ol (PubChem CID 134841598) has the molecular formula C36H51NO3Si and a molecular weight of 573.89 g/mol. Its IUPAC name is (E,2R,3S,4S)-4-(benzhydrylamino)-3-[tert-butyl(dimethyl)silyl]oxy-1-pentan-3-yloxy-6-phenylhex-5-en-2-ol.

Molecular Properties

Compound Name(E,2R,3S,4S)-4-(benzhydrylamino)-3-[tert-butyl(dimethyl)silyl]oxy-1-pentan-3-yloxy-6-phenylhex-5-en-2-ol
PubChem CID134841598
Molecular FormulaC36H51NO3Si
Molecular Weight573.89 g/mol
Exact Mass573.36
IUPAC Name(E,2R,3S,4S)-4-(benzhydrylamino)-3-[tert-butyl(dimethyl)silyl]oxy-1-pentan-3-yloxy-6-phenylhex-5-en-2-ol
SMILESCCC(CC)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/c1ccccc1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H51NO3Si/c1-8-31(9-2)39-27-33(38)35(40-41(6,7)36(3,4)5)32(26-25-28-19-13-10-14-20-28)37-34(29-21-15-11-16-22-29)30-23-17-12-18-24-30/h10-26,31-35,37-38H,8-9,27H2,1-7H3/b26-25+/t32-,33+,35-/m0/s1
InChIKeyHVACJFRFKWROTQ-UAIHHHSDSA-N
XLogP8.40
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.89
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2R,3S,4S)-4-(benzhydrylamino)-3-[tert-butyl(dimethyl)silyl]oxy-1-pentan-3-yloxy-6-phenylhex-5-en-2-ol?
The IUPAC name of (E,2R,3S,4S)-4-(benzhydrylamino)-3-[tert-butyl(dimethyl)silyl]oxy-1-pentan-3-yloxy-6-phenylhex-5-en-2-ol (CID 134841598) is (E,2R,3S,4S)-4-(benzhydrylamino)-3-[tert-butyl(dimethyl)silyl]oxy-1-pentan-3-yloxy-6-phenylhex-5-en-2-ol.
What is the SMILES notation for (E,2R,3S,4S)-4-(benzhydrylamino)-3-[tert-butyl(dimethyl)silyl]oxy-1-pentan-3-yloxy-6-phenylhex-5-en-2-ol?
The canonical SMILES for (E,2R,3S,4S)-4-(benzhydrylamino)-3-[tert-butyl(dimethyl)silyl]oxy-1-pentan-3-yloxy-6-phenylhex-5-en-2-ol is CCC(CC)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/c1ccccc1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of (E,2R,3S,4S)-4-(benzhydrylamino)-3-[tert-butyl(dimethyl)silyl]oxy-1-pentan-3-yloxy-6-phenylhex-5-en-2-ol?
The InChIKey is HVACJFRFKWROTQ-UAIHHHSDSA-N. The full InChI is InChI=1S/C36H51NO3Si/c1-8-31(9-2)39-27-33(38)35(40-41(6,7)36(3,4)5)32(26-25-28-19-13-10-14-20-28)37-34(29-21-15-11-16-22-29)30-23-17-12-18-24-30/h10-26,31-35,37-38H,8-9,27H2,1-7H3/b26-25+/t32-,33+,35-/m0/s1.
What are the key properties of (E,2R,3S,4S)-4-(benzhydrylamino)-3-[tert-butyl(dimethyl)silyl]oxy-1-pentan-3-yloxy-6-phenylhex-5-en-2-ol?
(E,2R,3S,4S)-4-(benzhydrylamino)-3-[tert-butyl(dimethyl)silyl]oxy-1-pentan-3-yloxy-6-phenylhex-5-en-2-ol has a molecular weight of 573.89 g/mol, XLogP of 8.40, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S,4S)-4-(benzhydrylamino)-3-[tert-butyl(dimethyl)silyl]oxy-1-pentan-3-yloxy-6-phenylhex-5-en-2-ol is sourced from PubChem (CID 134841598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).