(2R,3S,4S,5R)-2-[(1R)-6-hydroxy-4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]oxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol

C14H22O8 — CID 134828587

IUPAC(2R,3S,4S,5R)-2-[(1R)-6-hydroxy-4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]oxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
SMILESOCCC1=CC(O)[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)C=C1
InChIInChI=1S/C14H22O8/c15-4-3-8-1-2-10(9(18)5-8)21-14(7-17)13(20)12(19)11(6-16)22-14/h1-2,5,9-13,15-20H,3-4,6-7H2/t9?,10-,11-,12-,13+,14-/m1/s1
InChIKeyXTKQRRZXHWBTGT-UKSOMWMGSA-N
MW318.32 g/mol
LogP-2.59
Rot. Bonds6

About (2R,3S,4S,5R)-2-[(1R)-6-hydroxy-4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]oxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol

(2R,3S,4S,5R)-2-[(1R)-6-hydroxy-4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]oxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol (PubChem CID 134828587) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-[(1R)-6-hydroxy-4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]oxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-[(1R)-6-hydroxy-4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]oxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
PubChem CID134828587
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name(2R,3S,4S,5R)-2-[(1R)-6-hydroxy-4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]oxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
SMILESOCCC1=CC(O)[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)C=C1
InChIInChI=1S/C14H22O8/c15-4-3-8-1-2-10(9(18)5-8)21-14(7-17)13(20)12(19)11(6-16)22-14/h1-2,5,9-13,15-20H,3-4,6-7H2/t9?,10-,11-,12-,13+,14-/m1/s1
InChIKeyXTKQRRZXHWBTGT-UKSOMWMGSA-N
XLogP-2.59
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.32
LogP ≤ 5-2.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4S,5R)-2-[(1R)-6-hydroxy-4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]oxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-[(1R)-6-hydroxy-4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]oxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2-[(1R)-6-hydroxy-4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]oxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol (CID 134828587) is (2R,3S,4S,5R)-2-[(1R)-6-hydroxy-4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]oxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2-[(1R)-6-hydroxy-4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]oxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2-[(1R)-6-hydroxy-4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]oxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol is OCCC1=CC(O)[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)C=C1.
What is the InChIKey of (2R,3S,4S,5R)-2-[(1R)-6-hydroxy-4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]oxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is XTKQRRZXHWBTGT-UKSOMWMGSA-N. The full InChI is InChI=1S/C14H22O8/c15-4-3-8-1-2-10(9(18)5-8)21-14(7-17)13(20)12(19)11(6-16)22-14/h1-2,5,9-13,15-20H,3-4,6-7H2/t9?,10-,11-,12-,13+,14-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-[(1R)-6-hydroxy-4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]oxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4S,5R)-2-[(1R)-6-hydroxy-4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]oxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 318.32 g/mol, XLogP of -2.59, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-[(1R)-6-hydroxy-4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]oxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 134828587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).