3-[[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]methyl]-1,5,7-tris(hydroxymethyl)naphthalene-2,6-diol

C22H24O8 — CID 70371758

IUPAC3-[[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]methyl]-1,5,7-tris(hydroxymethyl)naphthalene-2,6-diol
SMILESOCc1cc(Cc2cc3c(CO)c(O)c(CO)cc3c(CO)c2O)cc(CO)c1O
InChIInChI=1S/C22H24O8/c23-6-13-2-11(3-14(7-24)20(13)28)1-12-4-16-17(18(9-26)21(12)29)5-15(8-25)22(30)19(16)10-27/h2-5,23-30H,1,6-10H2
InChIKeyGVOPAFWYSREZBK-UHFFFAOYSA-N
MW416.43 g/mol
LogP1.01
Rot. Bonds7

About 3-[[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]methyl]-1,5,7-tris(hydroxymethyl)naphthalene-2,6-diol

3-[[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]methyl]-1,5,7-tris(hydroxymethyl)naphthalene-2,6-diol (PubChem CID 70371758) has the molecular formula C22H24O8 and a molecular weight of 416.43 g/mol. Its IUPAC name is 3-[[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]methyl]-1,5,7-tris(hydroxymethyl)naphthalene-2,6-diol.

Molecular Properties

Compound Name3-[[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]methyl]-1,5,7-tris(hydroxymethyl)naphthalene-2,6-diol
PubChem CID70371758
Molecular FormulaC22H24O8
Molecular Weight416.43 g/mol
Exact Mass416.15
IUPAC Name3-[[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]methyl]-1,5,7-tris(hydroxymethyl)naphthalene-2,6-diol
SMILESOCc1cc(Cc2cc3c(CO)c(O)c(CO)cc3c(CO)c2O)cc(CO)c1O
InChIInChI=1S/C22H24O8/c23-6-13-2-11(3-14(7-24)20(13)28)1-12-4-16-17(18(9-26)21(12)29)5-15(8-25)22(30)19(16)10-27/h2-5,23-30H,1,6-10H2
InChIKeyGVOPAFWYSREZBK-UHFFFAOYSA-N
XLogP1.01
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 51.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]methyl]-1,5,7-tris(hydroxymethyl)naphthalene-2,6-diol?
The IUPAC name of 3-[[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]methyl]-1,5,7-tris(hydroxymethyl)naphthalene-2,6-diol (CID 70371758) is 3-[[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]methyl]-1,5,7-tris(hydroxymethyl)naphthalene-2,6-diol.
What is the SMILES notation for 3-[[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]methyl]-1,5,7-tris(hydroxymethyl)naphthalene-2,6-diol?
The canonical SMILES for 3-[[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]methyl]-1,5,7-tris(hydroxymethyl)naphthalene-2,6-diol is OCc1cc(Cc2cc3c(CO)c(O)c(CO)cc3c(CO)c2O)cc(CO)c1O.
What is the InChIKey of 3-[[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]methyl]-1,5,7-tris(hydroxymethyl)naphthalene-2,6-diol?
The InChIKey is GVOPAFWYSREZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O8/c23-6-13-2-11(3-14(7-24)20(13)28)1-12-4-16-17(18(9-26)21(12)29)5-15(8-25)22(30)19(16)10-27/h2-5,23-30H,1,6-10H2.
What are the key properties of 3-[[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]methyl]-1,5,7-tris(hydroxymethyl)naphthalene-2,6-diol?
3-[[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]methyl]-1,5,7-tris(hydroxymethyl)naphthalene-2,6-diol has a molecular weight of 416.43 g/mol, XLogP of 1.01, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]methyl]-1,5,7-tris(hydroxymethyl)naphthalene-2,6-diol is sourced from PubChem (CID 70371758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).