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

C16H24O7 — CID 11823635

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]oxane-3,4,5-triol
SMILESCC(C)(O)c1ccc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C16H24O7/c1-16(2,21)10-5-3-9(4-6-10)8-22-15-14(20)13(19)12(18)11(7-17)23-15/h3-6,11-15,17-21H,7-8H2,1-2H3/t11-,12-,13+,14-,15-/m1/s1
InChIKeyCIJUQACRMUCHNB-UXXRCYHCSA-N
MW328.36 g/mol
LogP-0.77
Rot. Bonds5

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

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]oxane-3,4,5-triol (PubChem CID 11823635) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]oxane-3,4,5-triol
PubChem CID11823635
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]oxane-3,4,5-triol
SMILESCC(C)(O)c1ccc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C16H24O7/c1-16(2,21)10-5-3-9(4-6-10)8-22-15-14(20)13(19)12(18)11(7-17)23-15/h3-6,11-15,17-21H,7-8H2,1-2H3/t11-,12-,13+,14-,15-/m1/s1
InChIKeyCIJUQACRMUCHNB-UXXRCYHCSA-N
XLogP-0.77
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 5-0.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]oxane-3,4,5-triol (CID 11823635) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]oxane-3,4,5-triol is CC(C)(O)c1ccc(CO[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-(2-hydroxypropan-2-yl)phenyl]methoxy]oxane-3,4,5-triol?
The InChIKey is CIJUQACRMUCHNB-UXXRCYHCSA-N. The full InChI is InChI=1S/C16H24O7/c1-16(2,21)10-5-3-9(4-6-10)8-22-15-14(20)13(19)12(18)11(7-17)23-15/h3-6,11-15,17-21H,7-8H2,1-2H3/t11-,12-,13+,14-,15-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]oxane-3,4,5-triol has a molecular weight of 328.36 g/mol, XLogP of -0.77, 5 rotatable bonds, 5 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-(2-hydroxypropan-2-yl)phenyl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 11823635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).