(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-propan-2-yl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]oxane-3,4,5-triol

C25H33NO5 — CID 52913632

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-propan-2-yl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]oxane-3,4,5-triol
SMILESCC(C)c1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)NCCC2
InChIInChI=1S/C25H33NO5/c1-14(2)19-8-7-17(25-24(30)23(29)22(28)21(13-27)31-25)12-18(19)10-15-5-6-16-4-3-9-26-20(16)11-15/h5-8,11-12,14,21-30H,3-4,9-10,13H2,1-2H3/t21-,22-,23+,24-,25+/m1/s1
InChIKeyOXMCCMNQOLPNQU-RXFVIIJJSA-N
MW427.54 g/mol
LogP2.27
Rot. Bonds5

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-propan-2-yl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-propan-2-yl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]oxane-3,4,5-triol (PubChem CID 52913632) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-propan-2-yl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-propan-2-yl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]oxane-3,4,5-triol
PubChem CID52913632
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-propan-2-yl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]oxane-3,4,5-triol
SMILESCC(C)c1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)NCCC2
InChIInChI=1S/C25H33NO5/c1-14(2)19-8-7-17(25-24(30)23(29)22(28)21(13-27)31-25)12-18(19)10-15-5-6-16-4-3-9-26-20(16)11-15/h5-8,11-12,14,21-30H,3-4,9-10,13H2,1-2H3/t21-,22-,23+,24-,25+/m1/s1
InChIKeyOXMCCMNQOLPNQU-RXFVIIJJSA-N
XLogP2.27
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-propan-2-yl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-propan-2-yl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-propan-2-yl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]oxane-3,4,5-triol (CID 52913632) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-propan-2-yl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-propan-2-yl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-propan-2-yl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]oxane-3,4,5-triol is CC(C)c1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)NCCC2.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-propan-2-yl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]oxane-3,4,5-triol?
The InChIKey is OXMCCMNQOLPNQU-RXFVIIJJSA-N. The full InChI is InChI=1S/C25H33NO5/c1-14(2)19-8-7-17(25-24(30)23(29)22(28)21(13-27)31-25)12-18(19)10-15-5-6-16-4-3-9-26-20(16)11-15/h5-8,11-12,14,21-30H,3-4,9-10,13H2,1-2H3/t21-,22-,23+,24-,25+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-propan-2-yl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-propan-2-yl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]oxane-3,4,5-triol has a molecular weight of 427.54 g/mol, XLogP of 2.27, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-propan-2-yl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 52913632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).