(2R,3S,4R)-3-(1,3-dithian-2-yl)-4-methyl-5-trityloxypentan-2-ol

C29H34O2S2 — CID 13129971

IUPAC(2R,3S,4R)-3-(1,3-dithian-2-yl)-4-methyl-5-trityloxypentan-2-ol
SMILESC[C@@H](O)[C@@H](C1SCCCS1)[C@@H](C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34O2S2/c1-22(27(23(2)30)28-32-19-12-20-33-28)21-31-29(24-13-6-3-7-14-24,25-15-8-4-9-16-25)26-17-10-5-11-18-26/h3-11,13-18,22-23,27-28,30H,12,19-21H2,1-2H3/t22-,23+,27-/m0/s1
InChIKeyPFAVPYJNZFRRFR-OBTVHEKISA-N
MW478.72 g/mol
LogP6.82
Rot. Bonds9

About (2R,3S,4R)-3-(1,3-dithian-2-yl)-4-methyl-5-trityloxypentan-2-ol

(2R,3S,4R)-3-(1,3-dithian-2-yl)-4-methyl-5-trityloxypentan-2-ol (PubChem CID 13129971) has the molecular formula C29H34O2S2 and a molecular weight of 478.72 g/mol. Its IUPAC name is (2R,3S,4R)-3-(1,3-dithian-2-yl)-4-methyl-5-trityloxypentan-2-ol.

Molecular Properties

Compound Name(2R,3S,4R)-3-(1,3-dithian-2-yl)-4-methyl-5-trityloxypentan-2-ol
PubChem CID13129971
Molecular FormulaC29H34O2S2
Molecular Weight478.72 g/mol
Exact Mass478.20
IUPAC Name(2R,3S,4R)-3-(1,3-dithian-2-yl)-4-methyl-5-trityloxypentan-2-ol
SMILESC[C@@H](O)[C@@H](C1SCCCS1)[C@@H](C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34O2S2/c1-22(27(23(2)30)28-32-19-12-20-33-28)21-31-29(24-13-6-3-7-14-24,25-15-8-4-9-16-25)26-17-10-5-11-18-26/h3-11,13-18,22-23,27-28,30H,12,19-21H2,1-2H3/t22-,23+,27-/m0/s1
InChIKeyPFAVPYJNZFRRFR-OBTVHEKISA-N
XLogP6.82
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S,4R)-3-(1,3-dithian-2-yl)-4-methyl-5-trityloxypentan-2-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

(2R*,3S*,4R*,6S*)-6-((Ethylthio)methyl)tetrahydro-2,3,4-triphenyl-2H-pyran-4-ol
CID 46220728
(2R*,3S*,4R*,6S*)-Tetrahydro-2,3,4-triphenyl-6-(thiocyanatomethyl)-2H-pyran-4-ol
CID 46220729
(2R*,3S*,4R*,6S*)-6-((Ethylthio)methyl)-2-(4-fluorophenyl)-tetrahydro-3,4-diphenyl-2H-pyran-4-ol
CID 46220730
(2R*,3S*,4R*,6S*)-2-(4-Fluorophenyl)tetrahydro-3,4-diphenyl-6-(thiocyanatomethyl)-2H-pyran-4-ol
CID 46220731
(2S*,4R*,6R*)-2-((Ethylthio)methyl)tetrahydro-4,6-diphenyl-2H-pyran-4-ol
CID 46224069
(2R*,4R*,6S*)-Tetrahydro-2,4-diphenyl-6-(thiocyanatomethyl)-2H-pyran-4-ol
CID 46224070
(2S*,4R*,6R*)-2-((Ethylthio)methyl)-6-(4-fluorophenyl)tetrahydro-4-phenyl-2H-pyran-4-ol
CID 46224071
Ethyl 2,3,4-tri-O-benzyl-b-L-thiofucopyranoside
CID 10896107
2H-Thiopyranium, tetrahydro-4-(diphenylmethoxy)-1-methyl-, iodide
CID 3087759
(2S,3R,4R,5S,6R)-3,4,5-Tris(benzyloxy)-2-methyl-6-(methylthio)tetrahydro-2H-pyran
CID 11081093
1-(1,3-Dithiolan-2-yl)-4-trityloxybutane-2,3-diol
CID 265955
5-(Trityloxy)-2-pentanol
CID 371698

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3-(1,3-dithian-2-yl)-4-methyl-5-trityloxypentan-2-ol?
The IUPAC name of (2R,3S,4R)-3-(1,3-dithian-2-yl)-4-methyl-5-trityloxypentan-2-ol (CID 13129971) is (2R,3S,4R)-3-(1,3-dithian-2-yl)-4-methyl-5-trityloxypentan-2-ol.
What is the SMILES notation for (2R,3S,4R)-3-(1,3-dithian-2-yl)-4-methyl-5-trityloxypentan-2-ol?
The canonical SMILES for (2R,3S,4R)-3-(1,3-dithian-2-yl)-4-methyl-5-trityloxypentan-2-ol is C[C@@H](O)[C@@H](C1SCCCS1)[C@@H](C)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3S,4R)-3-(1,3-dithian-2-yl)-4-methyl-5-trityloxypentan-2-ol?
The InChIKey is PFAVPYJNZFRRFR-OBTVHEKISA-N. The full InChI is InChI=1S/C29H34O2S2/c1-22(27(23(2)30)28-32-19-12-20-33-28)21-31-29(24-13-6-3-7-14-24,25-15-8-4-9-16-25)26-17-10-5-11-18-26/h3-11,13-18,22-23,27-28,30H,12,19-21H2,1-2H3/t22-,23+,27-/m0/s1.
What are the key properties of (2R,3S,4R)-3-(1,3-dithian-2-yl)-4-methyl-5-trityloxypentan-2-ol?
(2R,3S,4R)-3-(1,3-dithian-2-yl)-4-methyl-5-trityloxypentan-2-ol has a molecular weight of 478.72 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3-(1,3-dithian-2-yl)-4-methyl-5-trityloxypentan-2-ol is sourced from PubChem (CID 13129971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).