2-(3,4-dihydroxynaphthalen-1-yl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol

C20H18O6 — CID 90945251

IUPAC2-(3,4-dihydroxynaphthalen-1-yl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol
SMILESCOC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c2ccccc12
InChIInChI=1S/C20H18O6/c1-25-18-9-14-15(22)6-10(21)7-17(14)26-20(18)13-8-16(23)19(24)12-5-3-2-4-11(12)13/h2-8,18,20-24H,9H2,1H3
InChIKeyJECRQRFJECYDOQ-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.35
Rot. Bonds2

About 2-(3,4-dihydroxynaphthalen-1-yl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol

2-(3,4-dihydroxynaphthalen-1-yl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol (PubChem CID 90945251) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 2-(3,4-dihydroxynaphthalen-1-yl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol.

Molecular Properties

Compound Name2-(3,4-dihydroxynaphthalen-1-yl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol
PubChem CID90945251
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name2-(3,4-dihydroxynaphthalen-1-yl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol
SMILESCOC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c2ccccc12
InChIInChI=1S/C20H18O6/c1-25-18-9-14-15(22)6-10(21)7-17(14)26-20(18)13-8-16(23)19(24)12-5-3-2-4-11(12)13/h2-8,18,20-24H,9H2,1H3
InChIKeyJECRQRFJECYDOQ-UHFFFAOYSA-N
XLogP3.35
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.35
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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Related Compounds

1-[(2R,3R)-5,7-dihydroxy-3-methoxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid
CID 89327011
2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol
CID 54571165
ethane;(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol
CID 91371558
3,4,6-trihydroxy-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-5-one
CID 135463899
[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 59086273
[2-[1-[3-(3,5-dihydroxy-4-methoxybenzoyl)oxy-5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 135993847
[(2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 118218670
[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 175537214
3,4,6-trihydroxy-1,7-bis[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one
CID 58177506
3,4,5,6-tetrahydroxy-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-7-one
CID 101409819
[(2S,3R)-2-[1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 118410317
[2-[1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 135536164

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxynaphthalen-1-yl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol?
The IUPAC name of 2-(3,4-dihydroxynaphthalen-1-yl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol (CID 90945251) is 2-(3,4-dihydroxynaphthalen-1-yl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol.
What is the SMILES notation for 2-(3,4-dihydroxynaphthalen-1-yl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol?
The canonical SMILES for 2-(3,4-dihydroxynaphthalen-1-yl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol is COC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c2ccccc12.
What is the InChIKey of 2-(3,4-dihydroxynaphthalen-1-yl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol?
The InChIKey is JECRQRFJECYDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6/c1-25-18-9-14-15(22)6-10(21)7-17(14)26-20(18)13-8-16(23)19(24)12-5-3-2-4-11(12)13/h2-8,18,20-24H,9H2,1H3.
What are the key properties of 2-(3,4-dihydroxynaphthalen-1-yl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol?
2-(3,4-dihydroxynaphthalen-1-yl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol has a molecular weight of 354.36 g/mol, XLogP of 3.35, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxynaphthalen-1-yl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol is sourced from PubChem (CID 90945251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).