(3R,4R,5S,6R)-2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C16H24O7 — CID 70651319

IUPAC(3R,4R,5S,6R)-2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(CC(O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H24O7/c17-8-13-15(21)16(22)14(20)12(23-13)7-11(19)6-3-9-1-4-10(18)5-2-9/h1-2,4-5,11-22H,3,6-8H2/t11?,12?,13-,14+,15-,16-/m1/s1
InChIKeyLVRWYVLORIATCQ-URRAEIRZSA-N
MW328.36 g/mol
LogP-1.08
Rot. Bonds6

About (3R,4R,5S,6R)-2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4R,5S,6R)-2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 70651319) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is (3R,4R,5S,6R)-2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5S,6R)-2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID70651319
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name(3R,4R,5S,6R)-2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(CC(O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H24O7/c17-8-13-15(21)16(22)14(20)12(23-13)7-11(19)6-3-9-1-4-10(18)5-2-9/h1-2,4-5,11-22H,3,6-8H2/t11?,12?,13-,14+,15-,16-/m1/s1
InChIKeyLVRWYVLORIATCQ-URRAEIRZSA-N
XLogP-1.08
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.36
LogP ≤ 5-1.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (3R,4R,5S,6R)-2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-6-(hydroxymethyl)oxane-3,4,5-triol 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

(2R,3R,4S,5S,6R)-2-[(3R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10896097
(2R,3S,4S,5S,6S)-2-[(3R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162963247
2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]oxane-3,4,5-triol
CID 75181127
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
CID 162953040
5-(4-hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 172883341
(3R,4R,5S,6R)-6-(hydroxymethyl)-3-[2-(4-hydroxyphenyl)ethyl]oxane-2,4,5-triol
CID 25115877
(3R,4R,5R,6R)-6-(hydroxymethyl)-3-[2-(4-hydroxyphenyl)ethyl]oxane-2,4,5-triol
CID 25115878
(2S,3R,4S,5S,6R)-2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174550398
[(2S,3R)-3-[(2R)-2-hydroxy-4-(4-hydroxyphenyl)butyl]oxiran-2-yl]-(4-hydroxyphenyl)methanone
CID 162989758
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
CID 102329612
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methylsulfanyl]oxane-3,4,5-triol
CID 175595528
(2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 86279471

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4R,5S,6R)-2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 70651319) is (3R,4R,5S,6R)-2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4R,5S,6R)-2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4R,5S,6R)-2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1OC(CC(O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4R,5S,6R)-2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is LVRWYVLORIATCQ-URRAEIRZSA-N. The full InChI is InChI=1S/C16H24O7/c17-8-13-15(21)16(22)14(20)12(23-13)7-11(19)6-3-9-1-4-10(18)5-2-9/h1-2,4-5,11-22H,3,6-8H2/t11?,12?,13-,14+,15-,16-/m1/s1.
What are the key properties of (3R,4R,5S,6R)-2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4R,5S,6R)-2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 328.36 g/mol, XLogP of -1.08, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 70651319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).