(2R,3R,4R,5S)-1-trityloxyhept-6-yne-2,3,4,5-tetrol

C26H26O5 — CID 101221967

IUPAC(2R,3R,4R,5S)-1-trityloxyhept-6-yne-2,3,4,5-tetrol
SMILESC#C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26O5/c1-2-22(27)24(29)25(30)23(28)18-31-26(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h1,3-17,22-25,27-30H,18H2/t22-,23+,24+,25+/m0/s1
InChIKeyTVYGQGSBTOSPSN-ZYQDXHPFSA-N
MW418.49 g/mol
LogP2.07
Rot. Bonds9

About (2R,3R,4R,5S)-1-trityloxyhept-6-yne-2,3,4,5-tetrol

(2R,3R,4R,5S)-1-trityloxyhept-6-yne-2,3,4,5-tetrol (PubChem CID 101221967) has the molecular formula C26H26O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-trityloxyhept-6-yne-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-trityloxyhept-6-yne-2,3,4,5-tetrol
PubChem CID101221967
Molecular FormulaC26H26O5
Molecular Weight418.49 g/mol
Exact Mass418.18
IUPAC Name(2R,3R,4R,5S)-1-trityloxyhept-6-yne-2,3,4,5-tetrol
SMILESC#C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26O5/c1-2-22(27)24(29)25(30)23(28)18-31-26(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h1,3-17,22-25,27-30H,18H2/t22-,23+,24+,25+/m0/s1
InChIKeyTVYGQGSBTOSPSN-ZYQDXHPFSA-N
XLogP2.07
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-trityloxyhept-6-yne-2,3,4,5-tetrol?
The IUPAC name of (2R,3R,4R,5S)-1-trityloxyhept-6-yne-2,3,4,5-tetrol (CID 101221967) is (2R,3R,4R,5S)-1-trityloxyhept-6-yne-2,3,4,5-tetrol.
What is the SMILES notation for (2R,3R,4R,5S)-1-trityloxyhept-6-yne-2,3,4,5-tetrol?
The canonical SMILES for (2R,3R,4R,5S)-1-trityloxyhept-6-yne-2,3,4,5-tetrol is C#C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3R,4R,5S)-1-trityloxyhept-6-yne-2,3,4,5-tetrol?
The InChIKey is TVYGQGSBTOSPSN-ZYQDXHPFSA-N. The full InChI is InChI=1S/C26H26O5/c1-2-22(27)24(29)25(30)23(28)18-31-26(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h1,3-17,22-25,27-30H,18H2/t22-,23+,24+,25+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-1-trityloxyhept-6-yne-2,3,4,5-tetrol?
(2R,3R,4R,5S)-1-trityloxyhept-6-yne-2,3,4,5-tetrol has a molecular weight of 418.49 g/mol, XLogP of 2.07, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-trityloxyhept-6-yne-2,3,4,5-tetrol is sourced from PubChem (CID 101221967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).