2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)phenyl]oxane-3,4-diol

C22H22O5 — CID 123984855

IUPAC2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)phenyl]oxane-3,4-diol
SMILESOCC1OC(c2cccc(-c3ccc4cc(O)ccc4c3)c2)CC(O)C1O
InChIInChI=1S/C22H22O5/c23-12-21-22(26)19(25)11-20(27-21)17-3-1-2-13(9-17)14-4-5-16-10-18(24)7-6-15(16)8-14/h1-10,19-26H,11-12H2
InChIKeyBOPDVHIWEKXFIK-UHFFFAOYSA-N
MW366.41 g/mol
LogP2.76
Rot. Bonds3

About 2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)phenyl]oxane-3,4-diol

2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)phenyl]oxane-3,4-diol (PubChem CID 123984855) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)phenyl]oxane-3,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)phenyl]oxane-3,4-diol
PubChem CID123984855
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)phenyl]oxane-3,4-diol
SMILESOCC1OC(c2cccc(-c3ccc4cc(O)ccc4c3)c2)CC(O)C1O
InChIInChI=1S/C22H22O5/c23-12-21-22(26)19(25)11-20(27-21)17-3-1-2-13(9-17)14-4-5-16-10-18(24)7-6-15(16)8-14/h1-10,19-26H,11-12H2
InChIKeyBOPDVHIWEKXFIK-UHFFFAOYSA-N
XLogP2.76
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)phenyl]oxane-3,4-diol?
The IUPAC name of 2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)phenyl]oxane-3,4-diol (CID 123984855) is 2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)phenyl]oxane-3,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)phenyl]oxane-3,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)phenyl]oxane-3,4-diol is OCC1OC(c2cccc(-c3ccc4cc(O)ccc4c3)c2)CC(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)phenyl]oxane-3,4-diol?
The InChIKey is BOPDVHIWEKXFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5/c23-12-21-22(26)19(25)11-20(27-21)17-3-1-2-13(9-17)14-4-5-16-10-18(24)7-6-15(16)8-14/h1-10,19-26H,11-12H2.
What are the key properties of 2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)phenyl]oxane-3,4-diol?
2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)phenyl]oxane-3,4-diol has a molecular weight of 366.41 g/mol, XLogP of 2.76, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)phenyl]oxane-3,4-diol is sourced from PubChem (CID 123984855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).