(3R,4R,5S)-4-[4-[(4R)-4-methoxypentoxy]phenyl]-1-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)piperidin-3-ol

C44H49NO6S — CID 68832341

IUPAC(3R,4R,5S)-4-[4-[(4R)-4-methoxypentoxy]phenyl]-1-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)piperidin-3-ol
SMILESCO[C@H](C)CCCOc1ccc([C@H]2[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2O)cc1
InChIInChI=1S/C44H49NO6S/c1-33-21-27-41(28-22-33)52(47,48)45-30-36(43(42(46)31-45)35-23-25-40(26-24-35)50-29-13-14-34(2)49-3)32-51-44(37-15-7-4-8-16-37,38-17-9-5-10-18-38)39-19-11-6-12-20-39/h4-12,15-28,34,36,42-43,46H,13-14,29-32H2,1-3H3/t34-,36+,42+,43+/m1/s1
InChIKeyIRTVGUUCCVOZSF-KOZAHLDSSA-N
MW719.94 g/mol
LogP7.96
Rot. Bonds15

About (3R,4R,5S)-4-[4-[(4R)-4-methoxypentoxy]phenyl]-1-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)piperidin-3-ol

(3R,4R,5S)-4-[4-[(4R)-4-methoxypentoxy]phenyl]-1-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)piperidin-3-ol (PubChem CID 68832341) has the molecular formula C44H49NO6S and a molecular weight of 719.94 g/mol. Its IUPAC name is (3R,4R,5S)-4-[4-[(4R)-4-methoxypentoxy]phenyl]-1-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R,5S)-4-[4-[(4R)-4-methoxypentoxy]phenyl]-1-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)piperidin-3-ol
PubChem CID68832341
Molecular FormulaC44H49NO6S
Molecular Weight719.94 g/mol
Exact Mass719.33
IUPAC Name(3R,4R,5S)-4-[4-[(4R)-4-methoxypentoxy]phenyl]-1-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)piperidin-3-ol
SMILESCO[C@H](C)CCCOc1ccc([C@H]2[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2O)cc1
InChIInChI=1S/C44H49NO6S/c1-33-21-27-41(28-22-33)52(47,48)45-30-36(43(42(46)31-45)35-23-25-40(26-24-35)50-29-13-14-34(2)49-3)32-51-44(37-15-7-4-8-16-37,38-17-9-5-10-18-38)39-19-11-6-12-20-39/h4-12,15-28,34,36,42-43,46H,13-14,29-32H2,1-3H3/t34-,36+,42+,43+/m1/s1
InChIKeyIRTVGUUCCVOZSF-KOZAHLDSSA-N
XLogP7.96
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.94
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-[4-[(4R)-4-methoxypentoxy]phenyl]-1-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)piperidin-3-ol?
The IUPAC name of (3R,4R,5S)-4-[4-[(4R)-4-methoxypentoxy]phenyl]-1-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)piperidin-3-ol (CID 68832341) is (3R,4R,5S)-4-[4-[(4R)-4-methoxypentoxy]phenyl]-1-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)piperidin-3-ol.
What is the SMILES notation for (3R,4R,5S)-4-[4-[(4R)-4-methoxypentoxy]phenyl]-1-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)piperidin-3-ol?
The canonical SMILES for (3R,4R,5S)-4-[4-[(4R)-4-methoxypentoxy]phenyl]-1-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)piperidin-3-ol is CO[C@H](C)CCCOc1ccc([C@H]2[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2O)cc1.
What is the InChIKey of (3R,4R,5S)-4-[4-[(4R)-4-methoxypentoxy]phenyl]-1-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)piperidin-3-ol?
The InChIKey is IRTVGUUCCVOZSF-KOZAHLDSSA-N. The full InChI is InChI=1S/C44H49NO6S/c1-33-21-27-41(28-22-33)52(47,48)45-30-36(43(42(46)31-45)35-23-25-40(26-24-35)50-29-13-14-34(2)49-3)32-51-44(37-15-7-4-8-16-37,38-17-9-5-10-18-38)39-19-11-6-12-20-39/h4-12,15-28,34,36,42-43,46H,13-14,29-32H2,1-3H3/t34-,36+,42+,43+/m1/s1.
What are the key properties of (3R,4R,5S)-4-[4-[(4R)-4-methoxypentoxy]phenyl]-1-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)piperidin-3-ol?
(3R,4R,5S)-4-[4-[(4R)-4-methoxypentoxy]phenyl]-1-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)piperidin-3-ol has a molecular weight of 719.94 g/mol, XLogP of 7.96, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-[4-[(4R)-4-methoxypentoxy]phenyl]-1-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)piperidin-3-ol is sourced from PubChem (CID 68832341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).