(4S)-4-(1,3-benzodioxol-5-yl)-5-methyl-10-phenyl-3,4-dihydropyrano[2,3-h]chromene-2,8-dione

C26H18O6 — CID 124876785

IUPAC(4S)-4-(1,3-benzodioxol-5-yl)-5-methyl-10-phenyl-3,4-dihydropyrano[2,3-h]chromene-2,8-dione
SMILESCc1cc2oc(=O)cc(-c3ccccc3)c2c2c1[C@H](c1ccc3c(c1)OCO3)CC(=O)O2
InChIInChI=1S/C26H18O6/c1-14-9-21-25(17(11-22(27)31-21)15-5-3-2-4-6-15)26-24(14)18(12-23(28)32-26)16-7-8-19-20(10-16)30-13-29-19/h2-11,18H,12-13H2,1H3/t18-/m0/s1
InChIKeyHBPTZVVZNRXIEH-SFHVURJKSA-N
MW426.42 g/mol
LogP4.94
Rot. Bonds2

About (4S)-4-(1,3-benzodioxol-5-yl)-5-methyl-10-phenyl-3,4-dihydropyrano[2,3-h]chromene-2,8-dione

(4S)-4-(1,3-benzodioxol-5-yl)-5-methyl-10-phenyl-3,4-dihydropyrano[2,3-h]chromene-2,8-dione (PubChem CID 124876785) has the molecular formula C26H18O6 and a molecular weight of 426.42 g/mol. Its IUPAC name is (4S)-4-(1,3-benzodioxol-5-yl)-5-methyl-10-phenyl-3,4-dihydropyrano[2,3-h]chromene-2,8-dione.

Molecular Properties

Compound Name(4S)-4-(1,3-benzodioxol-5-yl)-5-methyl-10-phenyl-3,4-dihydropyrano[2,3-h]chromene-2,8-dione
PubChem CID124876785
Molecular FormulaC26H18O6
Molecular Weight426.42 g/mol
Exact Mass426.11
IUPAC Name(4S)-4-(1,3-benzodioxol-5-yl)-5-methyl-10-phenyl-3,4-dihydropyrano[2,3-h]chromene-2,8-dione
SMILESCc1cc2oc(=O)cc(-c3ccccc3)c2c2c1[C@H](c1ccc3c(c1)OCO3)CC(=O)O2
InChIInChI=1S/C26H18O6/c1-14-9-21-25(17(11-22(27)31-21)15-5-3-2-4-6-15)26-24(14)18(12-23(28)32-26)16-7-8-19-20(10-16)30-13-29-19/h2-11,18H,12-13H2,1H3/t18-/m0/s1
InChIKeyHBPTZVVZNRXIEH-SFHVURJKSA-N
XLogP4.94
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 54.94
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

(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
4-(3,4-dimethoxyphenyl)-5-methyl-10-phenyl-3,4-dihydropyrano[2,3-h]chromene-2,8-dione
CID 110206029
4-(4-hydroxy-3-methoxyphenyl)-5-methyl-10-phenyl-3,4-dihydropyrano[2,3-h]chromene-2,8-dione
CID 110206581
4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-5-methyl-10-phenyl-3,4-dihydropyrano[2,3-h]chromene-2,8-dione
CID 110206398
(4R)-5-methyl-10-phenyl-4-(2,4,5-trimethoxyphenyl)-3,4-dihydropyrano[2,3-h]chromene-2,8-dione
CID 124875933
4-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-5-methyl-10-phenyl-3,4-dihydropyrano[2,3-h]chromene-2,8-dione
CID 110207822
(10R)-10-(1,3-benzodioxol-5-yl)-5,6-dihydroxy-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97425128
(4S)-4-(1,3-benzodioxol-5-yl)-3-phenyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one
CID 7306232
(4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 6540066
(4R)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one;(4S)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one
CID 160618933
(10R)-10-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97425623
(10S)-10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxy-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97423808

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-5-methyl-10-phenyl-3,4-dihydropyrano[2,3-h]chromene-2,8-dione?
The IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-5-methyl-10-phenyl-3,4-dihydropyrano[2,3-h]chromene-2,8-dione (CID 124876785) is (4S)-4-(1,3-benzodioxol-5-yl)-5-methyl-10-phenyl-3,4-dihydropyrano[2,3-h]chromene-2,8-dione.
What is the SMILES notation for (4S)-4-(1,3-benzodioxol-5-yl)-5-methyl-10-phenyl-3,4-dihydropyrano[2,3-h]chromene-2,8-dione?
The canonical SMILES for (4S)-4-(1,3-benzodioxol-5-yl)-5-methyl-10-phenyl-3,4-dihydropyrano[2,3-h]chromene-2,8-dione is Cc1cc2oc(=O)cc(-c3ccccc3)c2c2c1[C@H](c1ccc3c(c1)OCO3)CC(=O)O2.
What is the InChIKey of (4S)-4-(1,3-benzodioxol-5-yl)-5-methyl-10-phenyl-3,4-dihydropyrano[2,3-h]chromene-2,8-dione?
The InChIKey is HBPTZVVZNRXIEH-SFHVURJKSA-N. The full InChI is InChI=1S/C26H18O6/c1-14-9-21-25(17(11-22(27)31-21)15-5-3-2-4-6-15)26-24(14)18(12-23(28)32-26)16-7-8-19-20(10-16)30-13-29-19/h2-11,18H,12-13H2,1H3/t18-/m0/s1.
What are the key properties of (4S)-4-(1,3-benzodioxol-5-yl)-5-methyl-10-phenyl-3,4-dihydropyrano[2,3-h]chromene-2,8-dione?
(4S)-4-(1,3-benzodioxol-5-yl)-5-methyl-10-phenyl-3,4-dihydropyrano[2,3-h]chromene-2,8-dione has a molecular weight of 426.42 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,3-benzodioxol-5-yl)-5-methyl-10-phenyl-3,4-dihydropyrano[2,3-h]chromene-2,8-dione is sourced from PubChem (CID 124876785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).