(3S,4R,6S)-6-(2-methylphenoxy)oxane-3,4-diol

C12H16O4 — CID 59967025

IUPAC(3S,4R,6S)-6-(2-methylphenoxy)oxane-3,4-diol
SMILESCc1ccccc1O[C@H]1C[C@@H](O)[C@@H](O)CO1
InChIInChI=1S/C12H16O4/c1-8-4-2-3-5-11(8)16-12-6-9(13)10(14)7-15-12/h2-5,9-10,12-14H,6-7H2,1H3/t9-,10+,12+/m1/s1
InChIKeyJSTWPQFSFYARPB-SCVCMEIPSA-N
MW224.26 g/mol
LogP0.84
Rot. Bonds2

About (3S,4R,6S)-6-(2-methylphenoxy)oxane-3,4-diol

(3S,4R,6S)-6-(2-methylphenoxy)oxane-3,4-diol (PubChem CID 59967025) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3S,4R,6S)-6-(2-methylphenoxy)oxane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,6S)-6-(2-methylphenoxy)oxane-3,4-diol
PubChem CID59967025
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(3S,4R,6S)-6-(2-methylphenoxy)oxane-3,4-diol
SMILESCc1ccccc1O[C@H]1C[C@@H](O)[C@@H](O)CO1
InChIInChI=1S/C12H16O4/c1-8-4-2-3-5-11(8)16-12-6-9(13)10(14)7-15-12/h2-5,9-10,12-14H,6-7H2,1H3/t9-,10+,12+/m1/s1
InChIKeyJSTWPQFSFYARPB-SCVCMEIPSA-N
XLogP0.84
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylphenoxy)oxetane
CID 23394730
(3S,4S)-4-(2-methylphenoxy)oxolan-3-ol
CID 155905989
1-(3,4-dimethylcyclohexyl)oxy-2-methylbenzene
CID 64765260
2-ethoxy-3-(2-methylphenoxy)cyclobutan-1-ol
CID 104675291
(2-methylphenyl) oxirane-2-carboxylate
CID 54014323
2,2-diethyl-3-(2-methylphenoxy)cyclobutan-1-ol
CID 66367501
(3R,4S,6R)-6-hydroperoxyoxane-3,4-diol
CID 134233154
[3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 164565559
4-(2-methylphenoxy)-1,1-dioxothiolan-3-ol
CID 60879724
2-[(2-methylphenoxy)methyl]oxirane;oxiran-2-ylmethanol
CID 174918196
[3-(2-methylphenoxy)cyclobutyl]-phosphanylmethanone
CID 134430140
2-[dibromo-(2-methylphenoxy)methyl]oxirane
CID 102058647

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-6-(2-methylphenoxy)oxane-3,4-diol?
The IUPAC name of (3S,4R,6S)-6-(2-methylphenoxy)oxane-3,4-diol (CID 59967025) is (3S,4R,6S)-6-(2-methylphenoxy)oxane-3,4-diol.
What is the SMILES notation for (3S,4R,6S)-6-(2-methylphenoxy)oxane-3,4-diol?
The canonical SMILES for (3S,4R,6S)-6-(2-methylphenoxy)oxane-3,4-diol is Cc1ccccc1O[C@H]1C[C@@H](O)[C@@H](O)CO1.
What is the InChIKey of (3S,4R,6S)-6-(2-methylphenoxy)oxane-3,4-diol?
The InChIKey is JSTWPQFSFYARPB-SCVCMEIPSA-N. The full InChI is InChI=1S/C12H16O4/c1-8-4-2-3-5-11(8)16-12-6-9(13)10(14)7-15-12/h2-5,9-10,12-14H,6-7H2,1H3/t9-,10+,12+/m1/s1.
What are the key properties of (3S,4R,6S)-6-(2-methylphenoxy)oxane-3,4-diol?
(3S,4R,6S)-6-(2-methylphenoxy)oxane-3,4-diol has a molecular weight of 224.26 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-6-(2-methylphenoxy)oxane-3,4-diol is sourced from PubChem (CID 59967025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).