(4R,5S,6R,7R)-2-deuterio-4,5,6,7,8-pentahydroxy-1-(4-hydroxyphenyl)octan-3-one

C14H20O7 — CID 141192723

IUPAC(4R,5S,6R,7R)-2-deuterio-4,5,6,7,8-pentahydroxy-1-(4-hydroxyphenyl)octan-3-one
SMILES[2H]C(Cc1ccc(O)cc1)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H20O7/c15-7-11(18)13(20)14(21)12(19)10(17)6-3-8-1-4-9(16)5-2-8/h1-2,4-5,11-16,18-21H,3,6-7H2/t11-,12+,13-,14-/m1/s1/i6D/t6?,11-,12+,13-,14-
InChIKeyDYBJYYPWNMQBCU-UPMWHQEFSA-N
MW301.31 g/mol
LogP-1.67
Rot. Bonds8

About (4R,5S,6R,7R)-2-deuterio-4,5,6,7,8-pentahydroxy-1-(4-hydroxyphenyl)octan-3-one

(4R,5S,6R,7R)-2-deuterio-4,5,6,7,8-pentahydroxy-1-(4-hydroxyphenyl)octan-3-one (PubChem CID 141192723) has the molecular formula C14H20O7 and a molecular weight of 301.31 g/mol. Its IUPAC name is (4R,5S,6R,7R)-2-deuterio-4,5,6,7,8-pentahydroxy-1-(4-hydroxyphenyl)octan-3-one.

Molecular Properties

Compound Name(4R,5S,6R,7R)-2-deuterio-4,5,6,7,8-pentahydroxy-1-(4-hydroxyphenyl)octan-3-one
PubChem CID141192723
Molecular FormulaC14H20O7
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name(4R,5S,6R,7R)-2-deuterio-4,5,6,7,8-pentahydroxy-1-(4-hydroxyphenyl)octan-3-one
SMILES[2H]C(Cc1ccc(O)cc1)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H20O7/c15-7-11(18)13(20)14(21)12(19)10(17)6-3-8-1-4-9(16)5-2-8/h1-2,4-5,11-16,18-21H,3,6-7H2/t11-,12+,13-,14-/m1/s1/i6D/t6?,11-,12+,13-,14-
InChIKeyDYBJYYPWNMQBCU-UPMWHQEFSA-N
XLogP-1.67
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.31
LogP ≤ 5-1.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (4R,5S,6R,7R)-2-deuterio-4,5,6,7,8-pentahydroxy-1-(4-hydroxyphenyl)octan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] 3-(4-hydroxyphenyl)propanoate
CID 102200460
[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl] 3-(4-hydroxyphenyl)propanoate
CID 102200464
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-N,N'-bis[2-(4-hydroxyphenyl)ethyl]hexanediamide
CID 91262549
(3S,4R,5R)-1,1-dideuterio-1,3,4,5,6-pentahydroxyhexan-2-one
CID 140851906
(3R,4S,5R,6R)-1-(4-ethyl-3-methylphenyl)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 54188354
(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxy-N-(2-phenylethyl)hexanamide
CID 92529727
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87261503
(3S,4R,5R)-1-amino-1-deuterio-3,4,5,6-tetrahydroxyhexan-2-one
CID 141169470
4-hydroxy-1-(4-hydroxyphenyl)pentan-3-one
CID 66769730
benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid
CID 175226370
(2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid
CID 175729912
(1S)-1-(4-hydroxyphenyl)propane-1,2,3-triol
CID 141239504

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R,7R)-2-deuterio-4,5,6,7,8-pentahydroxy-1-(4-hydroxyphenyl)octan-3-one?
The IUPAC name of (4R,5S,6R,7R)-2-deuterio-4,5,6,7,8-pentahydroxy-1-(4-hydroxyphenyl)octan-3-one (CID 141192723) is (4R,5S,6R,7R)-2-deuterio-4,5,6,7,8-pentahydroxy-1-(4-hydroxyphenyl)octan-3-one.
What is the SMILES notation for (4R,5S,6R,7R)-2-deuterio-4,5,6,7,8-pentahydroxy-1-(4-hydroxyphenyl)octan-3-one?
The canonical SMILES for (4R,5S,6R,7R)-2-deuterio-4,5,6,7,8-pentahydroxy-1-(4-hydroxyphenyl)octan-3-one is [2H]C(Cc1ccc(O)cc1)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (4R,5S,6R,7R)-2-deuterio-4,5,6,7,8-pentahydroxy-1-(4-hydroxyphenyl)octan-3-one?
The InChIKey is DYBJYYPWNMQBCU-UPMWHQEFSA-N. The full InChI is InChI=1S/C14H20O7/c15-7-11(18)13(20)14(21)12(19)10(17)6-3-8-1-4-9(16)5-2-8/h1-2,4-5,11-16,18-21H,3,6-7H2/t11-,12+,13-,14-/m1/s1/i6D/t6?,11-,12+,13-,14-.
What are the key properties of (4R,5S,6R,7R)-2-deuterio-4,5,6,7,8-pentahydroxy-1-(4-hydroxyphenyl)octan-3-one?
(4R,5S,6R,7R)-2-deuterio-4,5,6,7,8-pentahydroxy-1-(4-hydroxyphenyl)octan-3-one has a molecular weight of 301.31 g/mol, XLogP of -1.67, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R,7R)-2-deuterio-4,5,6,7,8-pentahydroxy-1-(4-hydroxyphenyl)octan-3-one is sourced from PubChem (CID 141192723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).