(1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-5-trityloxypentane-1,2,3,4-tetrol

C28H32O5S2 — CID 71658947

IUPAC(1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-5-trityloxypentane-1,2,3,4-tetrol
SMILESO[C@H]([C@@H](O)[C@@H](O)C1SCCCS1)[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32O5S2/c29-23(24(30)25(31)26(32)27-34-17-10-18-35-27)19-33-28(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,23-27,29-32H,10,17-19H2/t23-,24+,25-,26-/m1/s1
InChIKeyCLFIBAVCPNIUHE-XDZVQPMWSA-N
MW512.69 g/mol
LogP3.63
Rot. Bonds10

About (1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-5-trityloxypentane-1,2,3,4-tetrol

(1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-5-trityloxypentane-1,2,3,4-tetrol (PubChem CID 71658947) has the molecular formula C28H32O5S2 and a molecular weight of 512.69 g/mol. Its IUPAC name is (1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-5-trityloxypentane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-5-trityloxypentane-1,2,3,4-tetrol
PubChem CID71658947
Molecular FormulaC28H32O5S2
Molecular Weight512.69 g/mol
Exact Mass512.17
IUPAC Name(1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-5-trityloxypentane-1,2,3,4-tetrol
SMILESO[C@H]([C@@H](O)[C@@H](O)C1SCCCS1)[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32O5S2/c29-23(24(30)25(31)26(32)27-34-17-10-18-35-27)19-33-28(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,23-27,29-32H,10,17-19H2/t23-,24+,25-,26-/m1/s1
InChIKeyCLFIBAVCPNIUHE-XDZVQPMWSA-N
XLogP3.63
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.69
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-5-trityloxypentane-1,2,3,4-tetrol?
The IUPAC name of (1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-5-trityloxypentane-1,2,3,4-tetrol (CID 71658947) is (1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-5-trityloxypentane-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-5-trityloxypentane-1,2,3,4-tetrol?
The canonical SMILES for (1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-5-trityloxypentane-1,2,3,4-tetrol is O[C@H]([C@@H](O)[C@@H](O)C1SCCCS1)[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-5-trityloxypentane-1,2,3,4-tetrol?
The InChIKey is CLFIBAVCPNIUHE-XDZVQPMWSA-N. The full InChI is InChI=1S/C28H32O5S2/c29-23(24(30)25(31)26(32)27-34-17-10-18-35-27)19-33-28(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,23-27,29-32H,10,17-19H2/t23-,24+,25-,26-/m1/s1.
What are the key properties of (1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-5-trityloxypentane-1,2,3,4-tetrol?
(1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-5-trityloxypentane-1,2,3,4-tetrol has a molecular weight of 512.69 g/mol, XLogP of 3.63, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-5-trityloxypentane-1,2,3,4-tetrol is sourced from PubChem (CID 71658947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).