(2Z,9S)-2-benzylidene-9-(3-hydroxy-4-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

C25H18O6 — CID 124875185

IUPAC(2Z,9S)-2-benzylidene-9-(3-hydroxy-4-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
SMILESCOc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)cc1O
InChIInChI=1S/C25H18O6/c1-29-19-9-7-15(12-18(19)26)17-13-22(27)30-20-10-8-16-24(28)21(31-25(16)23(17)20)11-14-5-3-2-4-6-14/h2-12,17,26H,13H2,1H3/b21-11-/t17-/m0/s1
InChIKeyBUFDGVMRFVDYAU-QREGZJMFSA-N
MW414.41 g/mol
LogP4.46
Rot. Bonds3

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

(2Z,9S)-2-benzylidene-9-(3-hydroxy-4-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (PubChem CID 124875185) has the molecular formula C25H18O6 and a molecular weight of 414.41 g/mol. Its IUPAC name is (2Z,9S)-2-benzylidene-9-(3-hydroxy-4-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

Molecular Properties

Compound Name(2Z,9S)-2-benzylidene-9-(3-hydroxy-4-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
PubChem CID124875185
Molecular FormulaC25H18O6
Molecular Weight414.41 g/mol
Exact Mass414.11
IUPAC Name(2Z,9S)-2-benzylidene-9-(3-hydroxy-4-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
SMILESCOc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)cc1O
InChIInChI=1S/C25H18O6/c1-29-19-9-7-15(12-18(19)26)17-13-22(27)30-20-10-8-16-24(28)21(31-25(16)23(17)20)11-14-5-3-2-4-6-14/h2-12,17,26H,13H2,1H3/b21-11-/t17-/m0/s1
InChIKeyBUFDGVMRFVDYAU-QREGZJMFSA-N
XLogP4.46
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-9-(3-hydroxy-4-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 127252728
(2E,9S)-2-benzylidene-9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124877012
2-(furan-2-ylmethylidene)-9-(3-hydroxy-4-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 162880920
(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,9R)-9-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124878935
(2Z,9S)-9-(4-hydroxy-3-methoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 125122258
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-9-(4-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 127252858
2-benzylidene-9-(2-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 162879710
(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-benzylidene-9-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124879736
(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,9R)-2-benzylidene-9-pyridin-4-yl-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124878656

Frequently Asked Questions

What is the IUPAC name of (2Z,9S)-2-benzylidene-9-(3-hydroxy-4-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The IUPAC name of (2Z,9S)-2-benzylidene-9-(3-hydroxy-4-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (CID 124875185) is (2Z,9S)-2-benzylidene-9-(3-hydroxy-4-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.
What is the SMILES notation for (2Z,9S)-2-benzylidene-9-(3-hydroxy-4-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The canonical SMILES for (2Z,9S)-2-benzylidene-9-(3-hydroxy-4-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)cc1O.
What is the InChIKey of (2Z,9S)-2-benzylidene-9-(3-hydroxy-4-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The InChIKey is BUFDGVMRFVDYAU-QREGZJMFSA-N. The full InChI is InChI=1S/C25H18O6/c1-29-19-9-7-15(12-18(19)26)17-13-22(27)30-20-10-8-16-24(28)21(31-25(16)23(17)20)11-14-5-3-2-4-6-14/h2-12,17,26H,13H2,1H3/b21-11-/t17-/m0/s1.
What are the key properties of (2Z,9S)-2-benzylidene-9-(3-hydroxy-4-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
(2Z,9S)-2-benzylidene-9-(3-hydroxy-4-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione has a molecular weight of 414.41 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,9S)-2-benzylidene-9-(3-hydroxy-4-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is sourced from PubChem (CID 124875185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).