8-(hydroxymethyl)-6-[[8-(hydroxymethyl)-7-methyl-2-oxochromen-6-yl]methyl]-7-methylchromen-2-one

C23H20O6 — CID 139221448

IUPAC8-(hydroxymethyl)-6-[[8-(hydroxymethyl)-7-methyl-2-oxochromen-6-yl]methyl]-7-methylchromen-2-one
SMILESCc1c(Cc2cc3ccc(=O)oc3c(CO)c2C)cc2ccc(=O)oc2c1CO
InChIInChI=1S/C23H20O6/c1-12-16(7-14-3-5-20(26)28-22(14)18(12)10-24)9-17-8-15-4-6-21(27)29-23(15)19(11-25)13(17)2/h3-8,24-25H,9-11H2,1-2H3
InChIKeyKESQJMPWBFXTKO-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.09
Rot. Bonds4

About 8-(hydroxymethyl)-6-[[8-(hydroxymethyl)-7-methyl-2-oxochromen-6-yl]methyl]-7-methylchromen-2-one

8-(hydroxymethyl)-6-[[8-(hydroxymethyl)-7-methyl-2-oxochromen-6-yl]methyl]-7-methylchromen-2-one (PubChem CID 139221448) has the molecular formula C23H20O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is 8-(hydroxymethyl)-6-[[8-(hydroxymethyl)-7-methyl-2-oxochromen-6-yl]methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name8-(hydroxymethyl)-6-[[8-(hydroxymethyl)-7-methyl-2-oxochromen-6-yl]methyl]-7-methylchromen-2-one
PubChem CID139221448
Molecular FormulaC23H20O6
Molecular Weight392.41 g/mol
Exact Mass392.13
IUPAC Name8-(hydroxymethyl)-6-[[8-(hydroxymethyl)-7-methyl-2-oxochromen-6-yl]methyl]-7-methylchromen-2-one
SMILESCc1c(Cc2cc3ccc(=O)oc3c(CO)c2C)cc2ccc(=O)oc2c1CO
InChIInChI=1S/C23H20O6/c1-12-16(7-14-3-5-20(26)28-22(14)18(12)10-24)9-17-8-15-4-6-21(27)29-23(15)19(11-25)13(17)2/h3-8,24-25H,9-11H2,1-2H3
InChIKeyKESQJMPWBFXTKO-UHFFFAOYSA-N
XLogP3.09
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

9-(hydroxymethyl)furo[3,2-g]chromen-7-one
CID 20823678
8-(hydroxymethyl)-7-methoxychromen-2-one
CID 1051542
7-hydroxy-6,8-bis(prop-2-enyl)chromen-2-one
CID 88762106
7-hydroxy-8-(3-hydroxypropyl)chromen-2-one
CID 145469984
8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one
CID 5362175
7-hydroxy-8-(2-methyliminoethyl)chromen-2-one
CID 167020442
8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one;hydrochloride
CID 127256407
2-[(7-hydroxy-2-oxochromen-8-yl)methylamino]propanoic acid
CID 5466064
8-hydroxy-7-methylchromen-2-one
CID 145496971
6,7-diethylchromen-2-one
CID 90255356
2-(7-methoxy-2-oxochromen-8-yl)acetyl chloride
CID 143778667
6-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one
CID 163027378

Frequently Asked Questions

What is the IUPAC name of 8-(hydroxymethyl)-6-[[8-(hydroxymethyl)-7-methyl-2-oxochromen-6-yl]methyl]-7-methylchromen-2-one?
The IUPAC name of 8-(hydroxymethyl)-6-[[8-(hydroxymethyl)-7-methyl-2-oxochromen-6-yl]methyl]-7-methylchromen-2-one (CID 139221448) is 8-(hydroxymethyl)-6-[[8-(hydroxymethyl)-7-methyl-2-oxochromen-6-yl]methyl]-7-methylchromen-2-one.
What is the SMILES notation for 8-(hydroxymethyl)-6-[[8-(hydroxymethyl)-7-methyl-2-oxochromen-6-yl]methyl]-7-methylchromen-2-one?
The canonical SMILES for 8-(hydroxymethyl)-6-[[8-(hydroxymethyl)-7-methyl-2-oxochromen-6-yl]methyl]-7-methylchromen-2-one is Cc1c(Cc2cc3ccc(=O)oc3c(CO)c2C)cc2ccc(=O)oc2c1CO.
What is the InChIKey of 8-(hydroxymethyl)-6-[[8-(hydroxymethyl)-7-methyl-2-oxochromen-6-yl]methyl]-7-methylchromen-2-one?
The InChIKey is KESQJMPWBFXTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O6/c1-12-16(7-14-3-5-20(26)28-22(14)18(12)10-24)9-17-8-15-4-6-21(27)29-23(15)19(11-25)13(17)2/h3-8,24-25H,9-11H2,1-2H3.
What are the key properties of 8-(hydroxymethyl)-6-[[8-(hydroxymethyl)-7-methyl-2-oxochromen-6-yl]methyl]-7-methylchromen-2-one?
8-(hydroxymethyl)-6-[[8-(hydroxymethyl)-7-methyl-2-oxochromen-6-yl]methyl]-7-methylchromen-2-one has a molecular weight of 392.41 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(hydroxymethyl)-6-[[8-(hydroxymethyl)-7-methyl-2-oxochromen-6-yl]methyl]-7-methylchromen-2-one is sourced from PubChem (CID 139221448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).