(2E,9S)-2-benzylidene-9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

C26H20O7 — CID 124877012

IUPAC(2E,9S)-2-benzylidene-9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
SMILESCOc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccccc2)C4=O)cc(OC)c1O
InChIInChI=1S/C26H20O7/c1-30-19-11-15(12-20(31-2)25(19)29)17-13-22(27)32-18-9-8-16-24(28)21(33-26(16)23(17)18)10-14-6-4-3-5-7-14/h3-12,17,29H,13H2,1-2H3/b21-10+/t17-/m0/s1
InChIKeyHRWUCBPYVWTHLA-GVLJNOETSA-N
MW444.44 g/mol
LogP4.47
Rot. Bonds4

About (2E,9S)-2-benzylidene-9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

(2E,9S)-2-benzylidene-9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (PubChem CID 124877012) has the molecular formula C26H20O7 and a molecular weight of 444.44 g/mol. Its IUPAC name is (2E,9S)-2-benzylidene-9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

Molecular Properties

Compound Name(2E,9S)-2-benzylidene-9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
PubChem CID124877012
Molecular FormulaC26H20O7
Molecular Weight444.44 g/mol
Exact Mass444.12
IUPAC Name(2E,9S)-2-benzylidene-9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
SMILESCOc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccccc2)C4=O)cc(OC)c1O
InChIInChI=1S/C26H20O7/c1-30-19-11-15(12-20(31-2)25(19)29)17-13-22(27)32-18-9-8-16-24(28)21(33-26(16)23(17)18)10-14-6-4-3-5-7-14/h3-12,17,29H,13H2,1-2H3/b21-10+/t17-/m0/s1
InChIKeyHRWUCBPYVWTHLA-GVLJNOETSA-N
XLogP4.47
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.47
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

(2E,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99991304
(2Z)-9-(4-hydroxy-3,5-dimethoxyphenyl)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 110206306
(2Z,9S)-2-benzylidene-9-(3-hydroxy-4-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124875185
(2Z)-2-(furan-2-ylmethylidene)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 110208089
2-benzylidene-9-(2-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 162879710
(2Z,9R)-2-benzylidene-9-pyridin-4-yl-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124878656
(2Z,9S)-9-(4-hydroxy-3-methoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 125122258
[2,6-dimethoxy-4-[(2E,9S)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenyl] acetate
CID 99984054
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-9-(4-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 127252858
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-9-(3-hydroxy-4-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 127252728
(9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99986881
(2Z)-2-benzylidene-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 110206822

Frequently Asked Questions

What is the IUPAC name of (2E,9S)-2-benzylidene-9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The IUPAC name of (2E,9S)-2-benzylidene-9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (CID 124877012) is (2E,9S)-2-benzylidene-9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.
What is the SMILES notation for (2E,9S)-2-benzylidene-9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The canonical SMILES for (2E,9S)-2-benzylidene-9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccccc2)C4=O)cc(OC)c1O.
What is the InChIKey of (2E,9S)-2-benzylidene-9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The InChIKey is HRWUCBPYVWTHLA-GVLJNOETSA-N. The full InChI is InChI=1S/C26H20O7/c1-30-19-11-15(12-20(31-2)25(19)29)17-13-22(27)32-18-9-8-16-24(28)21(33-26(16)23(17)18)10-14-6-4-3-5-7-14/h3-12,17,29H,13H2,1-2H3/b21-10+/t17-/m0/s1.
What are the key properties of (2E,9S)-2-benzylidene-9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
(2E,9S)-2-benzylidene-9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione has a molecular weight of 444.44 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,9S)-2-benzylidene-9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is sourced from PubChem (CID 124877012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).