(10R)-10-(7-chloro-1,3-benzodioxol-5-yl)-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione

C20H13ClO6 — CID 97487849

IUPAC(10R)-10-(7-chloro-1,3-benzodioxol-5-yl)-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione
SMILESCc1cc(=O)oc2c3c(ccc12)OC(=O)C[C@@H]3c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C20H13ClO6/c1-9-4-16(22)27-19-11(9)2-3-14-18(19)12(7-17(23)26-14)10-5-13(21)20-15(6-10)24-8-25-20/h2-6,12H,7-8H2,1H3/t12-/m1/s1
InChIKeyQDURLQXVQRVKFX-GFCCVEGCSA-N
MW384.77 g/mol
LogP3.92
Rot. Bonds1

About (10R)-10-(7-chloro-1,3-benzodioxol-5-yl)-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione

(10R)-10-(7-chloro-1,3-benzodioxol-5-yl)-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione (PubChem CID 97487849) has the molecular formula C20H13ClO6 and a molecular weight of 384.77 g/mol. Its IUPAC name is (10R)-10-(7-chloro-1,3-benzodioxol-5-yl)-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione.

Molecular Properties

Compound Name(10R)-10-(7-chloro-1,3-benzodioxol-5-yl)-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione
PubChem CID97487849
Molecular FormulaC20H13ClO6
Molecular Weight384.77 g/mol
Exact Mass384.04
IUPAC Name(10R)-10-(7-chloro-1,3-benzodioxol-5-yl)-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione
SMILESCc1cc(=O)oc2c3c(ccc12)OC(=O)C[C@@H]3c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C20H13ClO6/c1-9-4-16(22)27-19-11(9)2-3-14-18(19)12(7-17(23)26-14)10-5-13(21)20-15(6-10)24-8-25-20/h2-6,12H,7-8H2,1H3/t12-/m1/s1
InChIKeyQDURLQXVQRVKFX-GFCCVEGCSA-N
XLogP3.92
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.77
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(10R)-10-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione
CID 97488180
4-(7-chloro-1,3-benzodioxol-5-yl)-7-methyl-4,6-dihydro-3H-pyrano[3,2-c]pyridine-2,5-dione
CID 71703159
(9S)-9-(7-chloro-1,3-benzodioxol-5-yl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
CID 97496830
(10R)-10-(2-methoxyphenyl)-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione
CID 97046015
10-(3-chloro-4-hydroxyphenyl)-6-hydroxy-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione
CID 171038297
(10R)-10-(6-methoxy-4-oxochromen-3-yl)-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione
CID 97488578
6-hydroxy-10-(4-methoxyphenyl)-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione
CID 163355823
(4R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-10-phenyl-3,4-dihydropyrano[2,3-h]chromene-2,8-dione
CID 124879339
(4S)-4-(1,3-benzodioxol-5-yl)-5-methyl-10-phenyl-3,4-dihydropyrano[2,3-h]chromene-2,8-dione
CID 124876785
(4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 6540066
(10S)-3-(4-chlorophenyl)-5-hydroxy-10-(7-methoxy-1,3-benzodioxol-5-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 124880033
(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(7-methoxy-1,3-benzodioxol-5-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 110206492

Frequently Asked Questions

What is the IUPAC name of (10R)-10-(7-chloro-1,3-benzodioxol-5-yl)-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione?
The IUPAC name of (10R)-10-(7-chloro-1,3-benzodioxol-5-yl)-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione (CID 97487849) is (10R)-10-(7-chloro-1,3-benzodioxol-5-yl)-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione.
What is the SMILES notation for (10R)-10-(7-chloro-1,3-benzodioxol-5-yl)-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione?
The canonical SMILES for (10R)-10-(7-chloro-1,3-benzodioxol-5-yl)-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione is Cc1cc(=O)oc2c3c(ccc12)OC(=O)C[C@@H]3c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of (10R)-10-(7-chloro-1,3-benzodioxol-5-yl)-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione?
The InChIKey is QDURLQXVQRVKFX-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H13ClO6/c1-9-4-16(22)27-19-11(9)2-3-14-18(19)12(7-17(23)26-14)10-5-13(21)20-15(6-10)24-8-25-20/h2-6,12H,7-8H2,1H3/t12-/m1/s1.
What are the key properties of (10R)-10-(7-chloro-1,3-benzodioxol-5-yl)-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione?
(10R)-10-(7-chloro-1,3-benzodioxol-5-yl)-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione has a molecular weight of 384.77 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-10-(7-chloro-1,3-benzodioxol-5-yl)-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione is sourced from PubChem (CID 97487849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).