(4R)-4-(6-chloro-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione

C21H11ClO6 — CID 99989931

IUPAC(4R)-4-(6-chloro-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
SMILESO=C1C[C@H](c2coc3ccc(Cl)cc3c2=O)c2c(c3ccccc3oc2=O)O1
InChIInChI=1S/C21H11ClO6/c22-10-5-6-15-13(7-10)19(24)14(9-26-15)12-8-17(23)28-20-11-3-1-2-4-16(11)27-21(25)18(12)20/h1-7,9,12H,8H2/t12-/m1/s1
InChIKeyOMHFBERJFRMHML-GFCCVEGCSA-N
MW394.77 g/mol
LogP3.99
Rot. Bonds1

About (4R)-4-(6-chloro-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione

(4R)-4-(6-chloro-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione (PubChem CID 99989931) has the molecular formula C21H11ClO6 and a molecular weight of 394.77 g/mol. Its IUPAC name is (4R)-4-(6-chloro-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione.

Molecular Properties

Compound Name(4R)-4-(6-chloro-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
PubChem CID99989931
Molecular FormulaC21H11ClO6
Molecular Weight394.77 g/mol
Exact Mass394.02
IUPAC Name(4R)-4-(6-chloro-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
SMILESO=C1C[C@H](c2coc3ccc(Cl)cc3c2=O)c2c(c3ccccc3oc2=O)O1
InChIInChI=1S/C21H11ClO6/c22-10-5-6-15-13(7-10)19(24)14(9-26-15)12-8-17(23)28-20-11-3-1-2-4-16(11)27-21(25)18(12)20/h1-7,9,12H,8H2/t12-/m1/s1
InChIKeyOMHFBERJFRMHML-GFCCVEGCSA-N
XLogP3.99
TPSA86.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.77
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(6-methoxy-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
CID 99992460
(4S)-4-(6-chloro-4-oxochromen-3-yl)-7-methyl-4,6-dihydro-3H-pyrano[3,2-c]pyridine-2,5-dione
CID 97263928
4-(3-chloro-4-hydroxyphenyl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
CID 91638083
(4S)-4-(4-nitrophenyl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
CID 7348630
(10S)-5,6-dihydroxy-10-(4-oxochromen-3-yl)-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97423817
6-acetyl-5-hydroxy-4-(4-oxochromen-3-yl)-3,4-dihydrochromen-2-one
CID 91637202
(10R)-10-(6-chloro-4-oxochromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 125122087
13-(2-chlorophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione
CID 139237910
(10R)-10-(4-oxochromen-3-yl)-3-phenyl-9,10-dihydropyrano[2,3-f]chromene-4,8-dione
CID 124879681
(3S,4S)-3-(2-hydroxybenzoyl)-4-(6-methyl-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
CID 71608632
2-methyl-8-(6-methyl-4-oxochromen-3-yl)-7,8-dihydropyrano[3,2-b]pyran-4,6-dione
CID 135640232
10-(4-oxochromen-3-yl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,1'-cyclohexane]-4,8-dione
CID 102564616

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(6-chloro-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione?
The IUPAC name of (4R)-4-(6-chloro-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione (CID 99989931) is (4R)-4-(6-chloro-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione.
What is the SMILES notation for (4R)-4-(6-chloro-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione?
The canonical SMILES for (4R)-4-(6-chloro-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione is O=C1C[C@H](c2coc3ccc(Cl)cc3c2=O)c2c(c3ccccc3oc2=O)O1.
What is the InChIKey of (4R)-4-(6-chloro-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione?
The InChIKey is OMHFBERJFRMHML-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H11ClO6/c22-10-5-6-15-13(7-10)19(24)14(9-26-15)12-8-17(23)28-20-11-3-1-2-4-16(11)27-21(25)18(12)20/h1-7,9,12H,8H2/t12-/m1/s1.
What are the key properties of (4R)-4-(6-chloro-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione?
(4R)-4-(6-chloro-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione has a molecular weight of 394.77 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(6-chloro-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione is sourced from PubChem (CID 99989931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).