(3S,4S,6R)-6-(4-methoxyphenyl)oxane-3,4-diol

C12H16O4 — CID 100945532

IUPAC(3S,4S,6R)-6-(4-methoxyphenyl)oxane-3,4-diol
SMILESCOc1ccc([C@H]2C[C@H](O)[C@@H](O)CO2)cc1
InChIInChI=1S/C12H16O4/c1-15-9-4-2-8(3-5-9)12-6-10(13)11(14)7-16-12/h2-5,10-14H,6-7H2,1H3/t10-,11-,12+/m0/s1
InChIKeyCREAEDTWAVTKKG-SDDRHHMPSA-N
MW224.26 g/mol
LogP0.88
Rot. Bonds2

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

(3S,4S,6R)-6-(4-methoxyphenyl)oxane-3,4-diol (PubChem CID 100945532) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3S,4S,6R)-6-(4-methoxyphenyl)oxane-3,4-diol.

Molecular Properties

Compound Name(3S,4S,6R)-6-(4-methoxyphenyl)oxane-3,4-diol
PubChem CID100945532
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(3S,4S,6R)-6-(4-methoxyphenyl)oxane-3,4-diol
SMILESCOc1ccc([C@H]2C[C@H](O)[C@@H](O)CO2)cc1
InChIInChI=1S/C12H16O4/c1-15-9-4-2-8(3-5-9)12-6-10(13)11(14)7-16-12/h2-5,10-14H,6-7H2,1H3/t10-,11-,12+/m0/s1
InChIKeyCREAEDTWAVTKKG-SDDRHHMPSA-N
XLogP0.88
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 ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-6-(4-methoxyphenyl)oxane-3,4-diol?
The IUPAC name of (3S,4S,6R)-6-(4-methoxyphenyl)oxane-3,4-diol (CID 100945532) is (3S,4S,6R)-6-(4-methoxyphenyl)oxane-3,4-diol.
What is the SMILES notation for (3S,4S,6R)-6-(4-methoxyphenyl)oxane-3,4-diol?
The canonical SMILES for (3S,4S,6R)-6-(4-methoxyphenyl)oxane-3,4-diol is COc1ccc([C@H]2C[C@H](O)[C@@H](O)CO2)cc1.
What is the InChIKey of (3S,4S,6R)-6-(4-methoxyphenyl)oxane-3,4-diol?
The InChIKey is CREAEDTWAVTKKG-SDDRHHMPSA-N. The full InChI is InChI=1S/C12H16O4/c1-15-9-4-2-8(3-5-9)12-6-10(13)11(14)7-16-12/h2-5,10-14H,6-7H2,1H3/t10-,11-,12+/m0/s1.
What are the key properties of (3S,4S,6R)-6-(4-methoxyphenyl)oxane-3,4-diol?
(3S,4S,6R)-6-(4-methoxyphenyl)oxane-3,4-diol has a molecular weight of 224.26 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-6-(4-methoxyphenyl)oxane-3,4-diol is sourced from PubChem (CID 100945532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).