(3S,4R,5S)-3,4,5,6-tetrahydroxy-1-trityloxyhexan-2-one

C25H26O6 — CID 90685753

IUPAC(3S,4R,5S)-3,4,5,6-tetrahydroxy-1-trityloxyhexan-2-one
SMILESO=C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C25H26O6/c26-16-21(27)23(29)24(30)22(28)17-31-25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21,23-24,26-27,29-30H,16-17H2/t21-,23+,24+/m0/s1
InChIKeyVCJPUZLQEVLWMS-QPTUXGOLSA-N
MW422.48 g/mol
LogP1.64
Rot. Bonds10

About (3S,4R,5S)-3,4,5,6-tetrahydroxy-1-trityloxyhexan-2-one

(3S,4R,5S)-3,4,5,6-tetrahydroxy-1-trityloxyhexan-2-one (PubChem CID 90685753) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is (3S,4R,5S)-3,4,5,6-tetrahydroxy-1-trityloxyhexan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-3,4,5,6-tetrahydroxy-1-trityloxyhexan-2-one
PubChem CID90685753
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name(3S,4R,5S)-3,4,5,6-tetrahydroxy-1-trityloxyhexan-2-one
SMILESO=C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C25H26O6/c26-16-21(27)23(29)24(30)22(28)17-31-25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21,23-24,26-27,29-30H,16-17H2/t21-,23+,24+/m0/s1
InChIKeyVCJPUZLQEVLWMS-QPTUXGOLSA-N
XLogP1.64
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (3S,4R,5S)-3,4,5,6-tetrahydroxy-1-trityloxyhexan-2-one?
The IUPAC name of (3S,4R,5S)-3,4,5,6-tetrahydroxy-1-trityloxyhexan-2-one (CID 90685753) is (3S,4R,5S)-3,4,5,6-tetrahydroxy-1-trityloxyhexan-2-one.
What is the SMILES notation for (3S,4R,5S)-3,4,5,6-tetrahydroxy-1-trityloxyhexan-2-one?
The canonical SMILES for (3S,4R,5S)-3,4,5,6-tetrahydroxy-1-trityloxyhexan-2-one is O=C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (3S,4R,5S)-3,4,5,6-tetrahydroxy-1-trityloxyhexan-2-one?
The InChIKey is VCJPUZLQEVLWMS-QPTUXGOLSA-N. The full InChI is InChI=1S/C25H26O6/c26-16-21(27)23(29)24(30)22(28)17-31-25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21,23-24,26-27,29-30H,16-17H2/t21-,23+,24+/m0/s1.
What are the key properties of (3S,4R,5S)-3,4,5,6-tetrahydroxy-1-trityloxyhexan-2-one?
(3S,4R,5S)-3,4,5,6-tetrahydroxy-1-trityloxyhexan-2-one has a molecular weight of 422.48 g/mol, XLogP of 1.64, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-3,4,5,6-tetrahydroxy-1-trityloxyhexan-2-one is sourced from PubChem (CID 90685753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).