(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol

C12H16O5 — CID 134968723

IUPAC(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
SMILESOCC1O[C@@H](c2ccccc2)C(O)C(O)[C@@H]1O
InChIInChI=1S/C12H16O5/c13-6-8-9(14)10(15)11(16)12(17-8)7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8?,9-,10?,11?,12+/m1/s1
InChIKeyNOFZOJZALFHRLE-FSKVMLQNSA-N
MW240.25 g/mol
LogP-0.80
Rot. Bonds2

About (3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol

(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol (PubChem CID 134968723) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is (3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
PubChem CID134968723
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
SMILESOCC1O[C@@H](c2ccccc2)C(O)C(O)[C@@H]1O
InChIInChI=1S/C12H16O5/c13-6-8-9(14)10(15)11(16)12(17-8)7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8?,9-,10?,11?,12+/m1/s1
InChIKeyNOFZOJZALFHRLE-FSKVMLQNSA-N
XLogP-0.80
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-(hydroxymethyl)-6-[4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123302128
(2S,3R,4R,5S)-2-(4-chlorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175028100
(2R,3R,4R,5S,6S)-2-(4-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125425129
(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol
CID 71731174
2-(hydroxymethyl)-6-(4-propan-2-ylphenyl)oxane-3,4,5-triol
CID 70309923
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
CID 123471125
3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
CID 123618289
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-thiophen-3-yloxane-3,4,5-triol
CID 102451889
3-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-enoic acid
CID 69029049
1,1'-biphenyl;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 158276148
(2R,3R,4R,5S,6R)-2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10332525
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 22879779

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol?
The IUPAC name of (3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol (CID 134968723) is (3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol.
What is the SMILES notation for (3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol?
The canonical SMILES for (3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol is OCC1O[C@@H](c2ccccc2)C(O)C(O)[C@@H]1O.
What is the InChIKey of (3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol?
The InChIKey is NOFZOJZALFHRLE-FSKVMLQNSA-N. The full InChI is InChI=1S/C12H16O5/c13-6-8-9(14)10(15)11(16)12(17-8)7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8?,9-,10?,11?,12+/m1/s1.
What are the key properties of (3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol?
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol has a molecular weight of 240.25 g/mol, XLogP of -0.80, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol is sourced from PubChem (CID 134968723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).