4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol

C19H22O6 — CID 10088963

IUPAC4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol
SMILESCOc1cc(C[C@H]2CO[C@H](c3ccc(O)c(O)c3)[C@H]2CO)ccc1O
InChIInChI=1S/C19H22O6/c1-24-18-7-11(2-4-16(18)22)6-13-10-25-19(14(13)9-20)12-3-5-15(21)17(23)8-12/h2-5,7-8,13-14,19-23H,6,9-10H2,1H3/t13-,14-,19+/m0/s1
InChIKeySNZZAHRDXCGWEM-CKFHNAJUSA-N
MW346.38 g/mol
LogP2.35
Rot. Bonds5

About 4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol

4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol (PubChem CID 10088963) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is 4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol
PubChem CID10088963
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol
SMILESCOc1cc(C[C@H]2CO[C@H](c3ccc(O)c(O)c3)[C@H]2CO)ccc1O
InChIInChI=1S/C19H22O6/c1-24-18-7-11(2-4-16(18)22)6-13-10-25-19(14(13)9-20)12-3-5-15(21)17(23)8-12/h2-5,7-8,13-14,19-23H,6,9-10H2,1H3/t13-,14-,19+/m0/s1
InChIKeySNZZAHRDXCGWEM-CKFHNAJUSA-N
XLogP2.35
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol (CID 10088963) is 4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol is COc1cc(C[C@H]2CO[C@H](c3ccc(O)c(O)c3)[C@H]2CO)ccc1O.
What is the InChIKey of 4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol?
The InChIKey is SNZZAHRDXCGWEM-CKFHNAJUSA-N. The full InChI is InChI=1S/C19H22O6/c1-24-18-7-11(2-4-16(18)22)6-13-10-25-19(14(13)9-20)12-3-5-15(21)17(23)8-12/h2-5,7-8,13-14,19-23H,6,9-10H2,1H3/t13-,14-,19+/m0/s1.
What are the key properties of 4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol?
4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol has a molecular weight of 346.38 g/mol, XLogP of 2.35, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol is sourced from PubChem (CID 10088963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).