6-[4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C27H35NO8 — CID 78411292

IUPAC6-[4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(C(O)c1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H35NO8/c1-16(28-13-11-18(12-14-28)15-17-5-3-2-4-6-17)21(29)19-7-9-20(10-8-19)35-27-24(32)22(30)23(31)25(36-27)26(33)34/h2-10,16,18,21-25,27,29-32H,11-15H2,1H3,(H,33,34)
InChIKeyGXHMRNLUBONADM-UHFFFAOYSA-N
MW501.58 g/mol
LogP1.33
Rot. Bonds8

About 6-[4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 78411292) has the molecular formula C27H35NO8 and a molecular weight of 501.58 g/mol. Its IUPAC name is 6-[4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID78411292
Molecular FormulaC27H35NO8
Molecular Weight501.58 g/mol
Exact Mass501.24
IUPAC Name6-[4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(C(O)c1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H35NO8/c1-16(28-13-11-18(12-14-28)15-17-5-3-2-4-6-17)21(29)19-7-9-20(10-8-19)35-27-24(32)22(30)23(31)25(36-27)26(33)34/h2-10,16,18,21-25,27,29-32H,11-15H2,1H3,(H,33,34)
InChIKeyGXHMRNLUBONADM-UHFFFAOYSA-N
XLogP1.33
TPSA139.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 51.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 78411292) is 6-[4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C(O)c1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)cc1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 6-[4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is GXHMRNLUBONADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO8/c1-16(28-13-11-18(12-14-28)15-17-5-3-2-4-6-17)21(29)19-7-9-20(10-8-19)35-27-24(32)22(30)23(31)25(36-27)26(33)34/h2-10,16,18,21-25,27,29-32H,11-15H2,1H3,(H,33,34).
What are the key properties of 6-[4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 501.58 g/mol, XLogP of 1.33, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 78411292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).