(2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(3-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

C26H18O7 — CID 124879602

IUPAC(2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(3-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
SMILESO=C1C[C@@H](c2cccc(O)c2)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCCO4)C3=O)O1
InChIInChI=1S/C26H18O7/c27-16-3-1-2-15(12-16)18-13-23(28)32-20-7-5-17-25(29)22(33-26(17)24(18)20)11-14-4-6-19-21(10-14)31-9-8-30-19/h1-7,10-12,18,27H,8-9,13H2/b22-11-/t18-/m0/s1
InChIKeyUVIAPUVEVZKOSO-JGVLGKFESA-N
MW442.42 g/mol
LogP4.22
Rot. Bonds2

About (2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(3-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

(2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(3-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (PubChem CID 124879602) has the molecular formula C26H18O7 and a molecular weight of 442.42 g/mol. Its IUPAC name is (2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(3-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

Molecular Properties

Compound Name(2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(3-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
PubChem CID124879602
Molecular FormulaC26H18O7
Molecular Weight442.42 g/mol
Exact Mass442.11
IUPAC Name(2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(3-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
SMILESO=C1C[C@@H](c2cccc(O)c2)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCCO4)C3=O)O1
InChIInChI=1S/C26H18O7/c27-16-3-1-2-15(12-16)18-13-23(28)32-20-7-5-17-25(29)22(33-26(17)24(18)20)11-14-4-6-19-21(10-14)31-9-8-30-19/h1-7,10-12,18,27H,8-9,13H2/b22-11-/t18-/m0/s1
InChIKeyUVIAPUVEVZKOSO-JGVLGKFESA-N
XLogP4.22
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(3-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 163090720
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(4-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 162976348
(2E)-9-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 176586158
(2Z)-2-benzylidene-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 110206822
(2Z,9R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(3,4,5-trifluorophenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124876181
methyl 4-[(Z)-[(9S)-9-(3-hydroxyphenyl)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate
CID 125121922
(2Z,9S)-2-(furan-2-ylmethylidene)-9-(3-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124879750
methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate
CID 163091151
(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 110207771
(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
(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(4-oxochromen-3-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 176586165
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-9-(4-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 127252858

Frequently Asked Questions

What is the IUPAC name of (2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(3-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The IUPAC name of (2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(3-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (CID 124879602) is (2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(3-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.
What is the SMILES notation for (2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(3-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The canonical SMILES for (2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(3-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is O=C1C[C@@H](c2cccc(O)c2)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCCO4)C3=O)O1.
What is the InChIKey of (2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(3-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The InChIKey is UVIAPUVEVZKOSO-JGVLGKFESA-N. The full InChI is InChI=1S/C26H18O7/c27-16-3-1-2-15(12-16)18-13-23(28)32-20-7-5-17-25(29)22(33-26(17)24(18)20)11-14-4-6-19-21(10-14)31-9-8-30-19/h1-7,10-12,18,27H,8-9,13H2/b22-11-/t18-/m0/s1.
What are the key properties of (2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(3-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
(2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(3-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione has a molecular weight of 442.42 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(3-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is sourced from PubChem (CID 124879602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).