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

C22H20O7 — CID 99986881

IUPAC(9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
SMILESCOc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc(OC)c1O
InChIInChI=1S/C22H20O7/c1-10(2)21-19(24)12-5-6-14-18(22(12)29-21)13(9-17(23)28-14)11-7-15(26-3)20(25)16(8-11)27-4/h5-8,13,25H,9H2,1-4H3/t13-/m0/s1
InChIKeyLJLZVCYPXBRPLP-ZDUSSCGKSA-N
MW396.40 g/mol
LogP3.72
Rot. Bonds3

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

(9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (PubChem CID 99986881) has the molecular formula C22H20O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is (9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

Molecular Properties

Compound Name(9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
PubChem CID99986881
Molecular FormulaC22H20O7
Molecular Weight396.40 g/mol
Exact Mass396.12
IUPAC Name(9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
SMILESCOc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc(OC)c1O
InChIInChI=1S/C22H20O7/c1-10(2)21-19(24)12-5-6-14-18(22(12)29-21)13(9-17(23)28-14)11-7-15(26-3)20(25)16(8-11)27-4/h5-8,13,25H,9H2,1-4H3/t13-/m0/s1
InChIKeyLJLZVCYPXBRPLP-ZDUSSCGKSA-N
XLogP3.72
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.72
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

(9R)-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99993831
(9S)-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99993827
(9R)-9-phenyl-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99991709
(9S)-9-phenyl-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99991705
(9R)-9-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99988448
2-[5-[(9R)-3,7-dioxo-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromen-9-yl]-2-methoxyphenoxy]acetamide
CID 99996864
(2E,9S)-2-benzylidene-9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124877012
(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)-2-(furan-2-ylmethylidene)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 110208089
(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
9-(3-nitrophenyl)-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 86207609
(9S)-2-propan-2-ylidene-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99984633

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The IUPAC name of (9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (CID 99986881) is (9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.
What is the SMILES notation for (9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The canonical SMILES for (9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc(OC)c1O.
What is the InChIKey of (9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The InChIKey is LJLZVCYPXBRPLP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20O7/c1-10(2)21-19(24)12-5-6-14-18(22(12)29-21)13(9-17(23)28-14)11-7-15(26-3)20(25)16(8-11)27-4/h5-8,13,25H,9H2,1-4H3/t13-/m0/s1.
What are the key properties of (9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
(9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione has a molecular weight of 396.40 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is sourced from PubChem (CID 99986881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).