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

C16H24O7 — CID 25130463

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-(2-hydroxypropan-2-yl)-2-methylphenoxy]oxane-3,4,5-triol
SMILESCc1ccc(C(C)(C)O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H24O7/c1-8-4-5-9(16(2,3)21)6-10(8)22-15-14(20)13(19)12(18)11(7-17)23-15/h4-6,11-15,17-21H,7H2,1-3H3/t11-,12-,13+,14-,15-/m1/s1
InChIKeyWPQBQXITRFCMNT-UXXRCYHCSA-N
MW328.36 g/mol
LogP-0.60
Rot. Bonds4

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

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-(2-hydroxypropan-2-yl)-2-methylphenoxy]oxane-3,4,5-triol (PubChem CID 25130463) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-(2-hydroxypropan-2-yl)-2-methylphenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-(2-hydroxypropan-2-yl)-2-methylphenoxy]oxane-3,4,5-triol
PubChem CID25130463
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-(2-hydroxypropan-2-yl)-2-methylphenoxy]oxane-3,4,5-triol
SMILESCc1ccc(C(C)(C)O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H24O7/c1-8-4-5-9(16(2,3)21)6-10(8)22-15-14(20)13(19)12(18)11(7-17)23-15/h4-6,11-15,17-21H,7H2,1-3H3/t11-,12-,13+,14-,15-/m1/s1
InChIKeyWPQBQXITRFCMNT-UXXRCYHCSA-N
XLogP-0.60
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 5-0.60
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,6S)-2-(hydroxymethyl)-6-[5-(2-hydroxypropan-2-yl)-2-methylphenoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-(2-hydroxypropan-2-yl)-2-methylphenoxy]oxane-3,4,5-triol (CID 25130463) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-(2-hydroxypropan-2-yl)-2-methylphenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-(2-hydroxypropan-2-yl)-2-methylphenoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-(2-hydroxypropan-2-yl)-2-methylphenoxy]oxane-3,4,5-triol is Cc1ccc(C(C)(C)O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-(2-hydroxypropan-2-yl)-2-methylphenoxy]oxane-3,4,5-triol?
The InChIKey is WPQBQXITRFCMNT-UXXRCYHCSA-N. The full InChI is InChI=1S/C16H24O7/c1-8-4-5-9(16(2,3)21)6-10(8)22-15-14(20)13(19)12(18)11(7-17)23-15/h4-6,11-15,17-21H,7H2,1-3H3/t11-,12-,13+,14-,15-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-(2-hydroxypropan-2-yl)-2-methylphenoxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-(2-hydroxypropan-2-yl)-2-methylphenoxy]oxane-3,4,5-triol has a molecular weight of 328.36 g/mol, XLogP of -0.60, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-(2-hydroxypropan-2-yl)-2-methylphenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 25130463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).