(2R)-4,9-dihydroxy-2-[6-(1-hydroxyethyl)-3-methyl-1-oxoisochromen-7-yl]oxy-2,7-dimethylbenzo[f][1]benzofuran-3,5,8-trione

C26H20O10 — CID 142158652

IUPAC(2R)-4,9-dihydroxy-2-[6-(1-hydroxyethyl)-3-methyl-1-oxoisochromen-7-yl]oxy-2,7-dimethylbenzo[f][1]benzofuran-3,5,8-trione
SMILESCC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@@](C)(Oc1cc2c(=O)oc(C)cc2cc1C(C)O)C3=O
InChIInChI=1S/C26H20O10/c1-9-5-15(28)17-18(20(9)29)22(31)23-19(21(17)30)24(32)26(4,36-23)35-16-8-14-12(7-13(16)11(3)27)6-10(2)34-25(14)33/h5-8,11,27,30-31H,1-4H3/t11?,26-/m1/s1
InChIKeyXHJMXSFDJMYOQL-ONGKMOKKSA-N
MW492.44 g/mol
LogP3.26
Rot. Bonds3

About (2R)-4,9-dihydroxy-2-[6-(1-hydroxyethyl)-3-methyl-1-oxoisochromen-7-yl]oxy-2,7-dimethylbenzo[f][1]benzofuran-3,5,8-trione

(2R)-4,9-dihydroxy-2-[6-(1-hydroxyethyl)-3-methyl-1-oxoisochromen-7-yl]oxy-2,7-dimethylbenzo[f][1]benzofuran-3,5,8-trione (PubChem CID 142158652) has the molecular formula C26H20O10 and a molecular weight of 492.44 g/mol. Its IUPAC name is (2R)-4,9-dihydroxy-2-[6-(1-hydroxyethyl)-3-methyl-1-oxoisochromen-7-yl]oxy-2,7-dimethylbenzo[f][1]benzofuran-3,5,8-trione.

Molecular Properties

Compound Name(2R)-4,9-dihydroxy-2-[6-(1-hydroxyethyl)-3-methyl-1-oxoisochromen-7-yl]oxy-2,7-dimethylbenzo[f][1]benzofuran-3,5,8-trione
PubChem CID142158652
Molecular FormulaC26H20O10
Molecular Weight492.44 g/mol
Exact Mass492.11
IUPAC Name(2R)-4,9-dihydroxy-2-[6-(1-hydroxyethyl)-3-methyl-1-oxoisochromen-7-yl]oxy-2,7-dimethylbenzo[f][1]benzofuran-3,5,8-trione
SMILESCC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@@](C)(Oc1cc2c(=O)oc(C)cc2cc1C(C)O)C3=O
InChIInChI=1S/C26H20O10/c1-9-5-15(28)17-18(20(9)29)22(31)23-19(21(17)30)24(32)26(4,36-23)35-16-8-14-12(7-13(16)11(3)27)6-10(2)34-25(14)33/h5-8,11,27,30-31H,1-4H3/t11?,26-/m1/s1
InChIKeyXHJMXSFDJMYOQL-ONGKMOKKSA-N
XLogP3.26
TPSA160.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4,9-dihydroxy-2-[6-(1-hydroxyethyl)-3-methyl-1-oxoisochromen-7-yl]oxy-2,7-dimethylbenzo[f][1]benzofuran-3,5,8-trione?
The IUPAC name of (2R)-4,9-dihydroxy-2-[6-(1-hydroxyethyl)-3-methyl-1-oxoisochromen-7-yl]oxy-2,7-dimethylbenzo[f][1]benzofuran-3,5,8-trione (CID 142158652) is (2R)-4,9-dihydroxy-2-[6-(1-hydroxyethyl)-3-methyl-1-oxoisochromen-7-yl]oxy-2,7-dimethylbenzo[f][1]benzofuran-3,5,8-trione.
What is the SMILES notation for (2R)-4,9-dihydroxy-2-[6-(1-hydroxyethyl)-3-methyl-1-oxoisochromen-7-yl]oxy-2,7-dimethylbenzo[f][1]benzofuran-3,5,8-trione?
The canonical SMILES for (2R)-4,9-dihydroxy-2-[6-(1-hydroxyethyl)-3-methyl-1-oxoisochromen-7-yl]oxy-2,7-dimethylbenzo[f][1]benzofuran-3,5,8-trione is CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@@](C)(Oc1cc2c(=O)oc(C)cc2cc1C(C)O)C3=O.
What is the InChIKey of (2R)-4,9-dihydroxy-2-[6-(1-hydroxyethyl)-3-methyl-1-oxoisochromen-7-yl]oxy-2,7-dimethylbenzo[f][1]benzofuran-3,5,8-trione?
The InChIKey is XHJMXSFDJMYOQL-ONGKMOKKSA-N. The full InChI is InChI=1S/C26H20O10/c1-9-5-15(28)17-18(20(9)29)22(31)23-19(21(17)30)24(32)26(4,36-23)35-16-8-14-12(7-13(16)11(3)27)6-10(2)34-25(14)33/h5-8,11,27,30-31H,1-4H3/t11?,26-/m1/s1.
What are the key properties of (2R)-4,9-dihydroxy-2-[6-(1-hydroxyethyl)-3-methyl-1-oxoisochromen-7-yl]oxy-2,7-dimethylbenzo[f][1]benzofuran-3,5,8-trione?
(2R)-4,9-dihydroxy-2-[6-(1-hydroxyethyl)-3-methyl-1-oxoisochromen-7-yl]oxy-2,7-dimethylbenzo[f][1]benzofuran-3,5,8-trione has a molecular weight of 492.44 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,9-dihydroxy-2-[6-(1-hydroxyethyl)-3-methyl-1-oxoisochromen-7-yl]oxy-2,7-dimethylbenzo[f][1]benzofuran-3,5,8-trione is sourced from PubChem (CID 142158652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).