[(6R)-4,9-dihydroxy-10-methyl-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] pentanoate

C22H20O7 — CID 162876902

IUPAC[(6R)-4,9-dihydroxy-10-methyl-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] pentanoate
SMILESCCCCC(=O)O[C@H]1Oc2c(O)cccc2-c2c1oc1cc(O)c(C)cc1c2=O
InChIInChI=1S/C22H20O7/c1-3-4-8-17(25)28-22-21-18(12-6-5-7-14(23)20(12)29-22)19(26)13-9-11(2)15(24)10-16(13)27-21/h5-7,9-10,22-24H,3-4,8H2,1-2H3/t22-/m0/s1
InChIKeyQGXIYXXRDGMFBG-QFIPXVFZSA-N
MW396.40 g/mol
LogP4.30
Rot. Bonds4

About [(6R)-4,9-dihydroxy-10-methyl-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] pentanoate

[(6R)-4,9-dihydroxy-10-methyl-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] pentanoate (PubChem CID 162876902) has the molecular formula C22H20O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is [(6R)-4,9-dihydroxy-10-methyl-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] pentanoate.

Molecular Properties

Compound Name[(6R)-4,9-dihydroxy-10-methyl-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] pentanoate
PubChem CID162876902
Molecular FormulaC22H20O7
Molecular Weight396.40 g/mol
Exact Mass396.12
IUPAC Name[(6R)-4,9-dihydroxy-10-methyl-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] pentanoate
SMILESCCCCC(=O)O[C@H]1Oc2c(O)cccc2-c2c1oc1cc(O)c(C)cc1c2=O
InChIInChI=1S/C22H20O7/c1-3-4-8-17(25)28-22-21-18(12-6-5-7-14(23)20(12)29-22)19(26)13-9-11(2)15(24)10-16(13)27-21/h5-7,9-10,22-24H,3-4,8H2,1-2H3/t22-/m0/s1
InChIKeyQGXIYXXRDGMFBG-QFIPXVFZSA-N
XLogP4.30
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(6R)-4,9-dihydroxy-10-methyl-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] pentanoate?
The IUPAC name of [(6R)-4,9-dihydroxy-10-methyl-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] pentanoate (CID 162876902) is [(6R)-4,9-dihydroxy-10-methyl-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] pentanoate.
What is the SMILES notation for [(6R)-4,9-dihydroxy-10-methyl-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] pentanoate?
The canonical SMILES for [(6R)-4,9-dihydroxy-10-methyl-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] pentanoate is CCCCC(=O)O[C@H]1Oc2c(O)cccc2-c2c1oc1cc(O)c(C)cc1c2=O.
What is the InChIKey of [(6R)-4,9-dihydroxy-10-methyl-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] pentanoate?
The InChIKey is QGXIYXXRDGMFBG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H20O7/c1-3-4-8-17(25)28-22-21-18(12-6-5-7-14(23)20(12)29-22)19(26)13-9-11(2)15(24)10-16(13)27-21/h5-7,9-10,22-24H,3-4,8H2,1-2H3/t22-/m0/s1.
What are the key properties of [(6R)-4,9-dihydroxy-10-methyl-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] pentanoate?
[(6R)-4,9-dihydroxy-10-methyl-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] pentanoate has a molecular weight of 396.40 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-4,9-dihydroxy-10-methyl-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] pentanoate is sourced from PubChem (CID 162876902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).