(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[4-[(2-methylphenyl)methoxy]phenyl]butoxy]oxane-3,4,5-triol

C24H32O7 — CID 159323009

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[4-[(2-methylphenyl)methoxy]phenyl]butoxy]oxane-3,4,5-triol
SMILESCc1ccccc1COc1ccc(CCCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C24H32O7/c1-16-6-2-3-8-18(16)15-30-19-11-9-17(10-12-19)7-4-5-13-29-24-23(28)22(27)21(26)20(14-25)31-24/h2-3,6,8-12,20-28H,4-5,7,13-15H2,1H3/t20-,21-,22+,23-,24-/m1/s1
InChIKeyJDJIKRSLEYPYLT-GNADVCDUSA-N
MW432.51 g/mol
LogP1.71
Rot. Bonds10

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[4-[(2-methylphenyl)methoxy]phenyl]butoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[4-[(2-methylphenyl)methoxy]phenyl]butoxy]oxane-3,4,5-triol (PubChem CID 159323009) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[4-[(2-methylphenyl)methoxy]phenyl]butoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[4-[(2-methylphenyl)methoxy]phenyl]butoxy]oxane-3,4,5-triol
PubChem CID159323009
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[4-[(2-methylphenyl)methoxy]phenyl]butoxy]oxane-3,4,5-triol
SMILESCc1ccccc1COc1ccc(CCCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C24H32O7/c1-16-6-2-3-8-18(16)15-30-19-11-9-17(10-12-19)7-4-5-13-29-24-23(28)22(27)21(26)20(14-25)31-24/h2-3,6,8-12,20-28H,4-5,7,13-15H2,1H3/t20-,21-,22+,23-,24-/m1/s1
InChIKeyJDJIKRSLEYPYLT-GNADVCDUSA-N
XLogP1.71
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[4-[(2-methylphenyl)methoxy]phenyl]butoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[4-[(2-methylphenyl)methoxy]phenyl]butoxy]oxane-3,4,5-triol (CID 159323009) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[4-[(2-methylphenyl)methoxy]phenyl]butoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[4-[(2-methylphenyl)methoxy]phenyl]butoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[4-[(2-methylphenyl)methoxy]phenyl]butoxy]oxane-3,4,5-triol is Cc1ccccc1COc1ccc(CCCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[4-[(2-methylphenyl)methoxy]phenyl]butoxy]oxane-3,4,5-triol?
The InChIKey is JDJIKRSLEYPYLT-GNADVCDUSA-N. The full InChI is InChI=1S/C24H32O7/c1-16-6-2-3-8-18(16)15-30-19-11-9-17(10-12-19)7-4-5-13-29-24-23(28)22(27)21(26)20(14-25)31-24/h2-3,6,8-12,20-28H,4-5,7,13-15H2,1H3/t20-,21-,22+,23-,24-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[4-[(2-methylphenyl)methoxy]phenyl]butoxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[4-[(2-methylphenyl)methoxy]phenyl]butoxy]oxane-3,4,5-triol has a molecular weight of 432.51 g/mol, XLogP of 1.71, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[4-[(2-methylphenyl)methoxy]phenyl]butoxy]oxane-3,4,5-triol is sourced from PubChem (CID 159323009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).