[3-(dihydroxymethyl)-5,8-dimethoxy-1,4-dihydroisochromen-3-yl]methanediol

C13H18O7 — CID 161452102

IUPAC[3-(dihydroxymethyl)-5,8-dimethoxy-1,4-dihydroisochromen-3-yl]methanediol
SMILESCOc1ccc(OC)c2c1COC(C(O)O)(C(O)O)C2
InChIInChI=1S/C13H18O7/c1-18-9-3-4-10(19-2)8-6-20-13(11(14)15,12(16)17)5-7(8)9/h3-4,11-12,14-17H,5-6H2,1-2H3
InChIKeyWAQXHWDOQJZIQE-UHFFFAOYSA-N
MW286.28 g/mol
LogP-0.86
Rot. Bonds4

About [3-(dihydroxymethyl)-5,8-dimethoxy-1,4-dihydroisochromen-3-yl]methanediol

[3-(dihydroxymethyl)-5,8-dimethoxy-1,4-dihydroisochromen-3-yl]methanediol (PubChem CID 161452102) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is [3-(dihydroxymethyl)-5,8-dimethoxy-1,4-dihydroisochromen-3-yl]methanediol.

Molecular Properties

Compound Name[3-(dihydroxymethyl)-5,8-dimethoxy-1,4-dihydroisochromen-3-yl]methanediol
PubChem CID161452102
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name[3-(dihydroxymethyl)-5,8-dimethoxy-1,4-dihydroisochromen-3-yl]methanediol
SMILESCOc1ccc(OC)c2c1COC(C(O)O)(C(O)O)C2
InChIInChI=1S/C13H18O7/c1-18-9-3-4-10(19-2)8-6-20-13(11(14)15,12(16)17)5-7(8)9/h3-4,11-12,14-17H,5-6H2,1-2H3
InChIKeyWAQXHWDOQJZIQE-UHFFFAOYSA-N
XLogP-0.86
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(dihydroxymethyl)-5,8-dimethoxy-1,4-dihydroisochromen-3-yl]methanediol?
The IUPAC name of [3-(dihydroxymethyl)-5,8-dimethoxy-1,4-dihydroisochromen-3-yl]methanediol (CID 161452102) is [3-(dihydroxymethyl)-5,8-dimethoxy-1,4-dihydroisochromen-3-yl]methanediol.
What is the SMILES notation for [3-(dihydroxymethyl)-5,8-dimethoxy-1,4-dihydroisochromen-3-yl]methanediol?
The canonical SMILES for [3-(dihydroxymethyl)-5,8-dimethoxy-1,4-dihydroisochromen-3-yl]methanediol is COc1ccc(OC)c2c1COC(C(O)O)(C(O)O)C2.
What is the InChIKey of [3-(dihydroxymethyl)-5,8-dimethoxy-1,4-dihydroisochromen-3-yl]methanediol?
The InChIKey is WAQXHWDOQJZIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O7/c1-18-9-3-4-10(19-2)8-6-20-13(11(14)15,12(16)17)5-7(8)9/h3-4,11-12,14-17H,5-6H2,1-2H3.
What are the key properties of [3-(dihydroxymethyl)-5,8-dimethoxy-1,4-dihydroisochromen-3-yl]methanediol?
[3-(dihydroxymethyl)-5,8-dimethoxy-1,4-dihydroisochromen-3-yl]methanediol has a molecular weight of 286.28 g/mol, XLogP of -0.86, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dihydroxymethyl)-5,8-dimethoxy-1,4-dihydroisochromen-3-yl]methanediol is sourced from PubChem (CID 161452102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).