methyl (3S,3aS,4R,9bS)-7-methoxy-4-(4-methoxyphenyl)-2-oxo-3,3a,4,9b-tetrahydrofuro[3,2-c]chromene-3-carboxylate

C21H20O7 — CID 102289558

IUPACmethyl (3S,3aS,4R,9bS)-7-methoxy-4-(4-methoxyphenyl)-2-oxo-3,3a,4,9b-tetrahydrofuro[3,2-c]chromene-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)O[C@@H]2c3ccc(OC)cc3O[C@@H](c3ccc(OC)cc3)[C@H]12
InChIInChI=1S/C21H20O7/c1-24-12-6-4-11(5-7-12)18-16-17(20(22)26-3)21(23)28-19(16)14-9-8-13(25-2)10-15(14)27-18/h4-10,16-19H,1-3H3/t16-,17-,18-,19+/m0/s1
InChIKeyYWSCUBYASXUGOB-CADBVGFASA-N
MW384.38 g/mol
LogP2.84
Rot. Bonds4

About methyl (3S,3aS,4R,9bS)-7-methoxy-4-(4-methoxyphenyl)-2-oxo-3,3a,4,9b-tetrahydrofuro[3,2-c]chromene-3-carboxylate

methyl (3S,3aS,4R,9bS)-7-methoxy-4-(4-methoxyphenyl)-2-oxo-3,3a,4,9b-tetrahydrofuro[3,2-c]chromene-3-carboxylate (PubChem CID 102289558) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is methyl (3S,3aS,4R,9bS)-7-methoxy-4-(4-methoxyphenyl)-2-oxo-3,3a,4,9b-tetrahydrofuro[3,2-c]chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aS,4R,9bS)-7-methoxy-4-(4-methoxyphenyl)-2-oxo-3,3a,4,9b-tetrahydrofuro[3,2-c]chromene-3-carboxylate
PubChem CID102289558
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Namemethyl (3S,3aS,4R,9bS)-7-methoxy-4-(4-methoxyphenyl)-2-oxo-3,3a,4,9b-tetrahydrofuro[3,2-c]chromene-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)O[C@@H]2c3ccc(OC)cc3O[C@@H](c3ccc(OC)cc3)[C@H]12
InChIInChI=1S/C21H20O7/c1-24-12-6-4-11(5-7-12)18-16-17(20(22)26-3)21(23)28-19(16)14-9-8-13(25-2)10-15(14)27-18/h4-10,16-19H,1-3H3/t16-,17-,18-,19+/m0/s1
InChIKeyYWSCUBYASXUGOB-CADBVGFASA-N
XLogP2.84
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (3S,3aS,4R,9bS)-7-methoxy-4-(4-methoxyphenyl)-2-oxo-3,3a,4,9b-tetrahydrofuro[3,2-c]chromene-3-carboxylate with MolForge

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Related Compounds

methyl (2S,3S)-5-methoxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 71714421
methyl (2R,3R)-2-(3-methoxyphenyl)-4-methylidene-5-oxooxolane-3-carboxylate
CID 101100237
methyl (3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-methyl-2-oxooxolane-3-carboxylate
CID 10637526
(6R,6aR,11aS)-3,6,9-trimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene
CID 163025438
[(2R,3R)-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 14539349
dimethyl 2-oxo-5-(2,4,5-trimethoxyphenyl)oxolane-3,4-dicarboxylate
CID 3840659
methyl (4aR,9R,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-9-carboxylate
CID 59504378
7-methoxy-3-(4-methoxyphenyl)-4-methyl-3,4-dihydroisochromen-1-one
CID 135033304
methyl (4R,5S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10635449
methyl (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 59924048
methyl (2R)-7-methoxy-4-oxo-2,3-dihydrochromene-2-carboxylate
CID 142736946
(2S,3S)-6-methoxy-2-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-5-ol
CID 5314855

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aS,4R,9bS)-7-methoxy-4-(4-methoxyphenyl)-2-oxo-3,3a,4,9b-tetrahydrofuro[3,2-c]chromene-3-carboxylate?
The IUPAC name of methyl (3S,3aS,4R,9bS)-7-methoxy-4-(4-methoxyphenyl)-2-oxo-3,3a,4,9b-tetrahydrofuro[3,2-c]chromene-3-carboxylate (CID 102289558) is methyl (3S,3aS,4R,9bS)-7-methoxy-4-(4-methoxyphenyl)-2-oxo-3,3a,4,9b-tetrahydrofuro[3,2-c]chromene-3-carboxylate.
What is the SMILES notation for methyl (3S,3aS,4R,9bS)-7-methoxy-4-(4-methoxyphenyl)-2-oxo-3,3a,4,9b-tetrahydrofuro[3,2-c]chromene-3-carboxylate?
The canonical SMILES for methyl (3S,3aS,4R,9bS)-7-methoxy-4-(4-methoxyphenyl)-2-oxo-3,3a,4,9b-tetrahydrofuro[3,2-c]chromene-3-carboxylate is COC(=O)[C@H]1C(=O)O[C@@H]2c3ccc(OC)cc3O[C@@H](c3ccc(OC)cc3)[C@H]12.
What is the InChIKey of methyl (3S,3aS,4R,9bS)-7-methoxy-4-(4-methoxyphenyl)-2-oxo-3,3a,4,9b-tetrahydrofuro[3,2-c]chromene-3-carboxylate?
The InChIKey is YWSCUBYASXUGOB-CADBVGFASA-N. The full InChI is InChI=1S/C21H20O7/c1-24-12-6-4-11(5-7-12)18-16-17(20(22)26-3)21(23)28-19(16)14-9-8-13(25-2)10-15(14)27-18/h4-10,16-19H,1-3H3/t16-,17-,18-,19+/m0/s1.
What are the key properties of methyl (3S,3aS,4R,9bS)-7-methoxy-4-(4-methoxyphenyl)-2-oxo-3,3a,4,9b-tetrahydrofuro[3,2-c]chromene-3-carboxylate?
methyl (3S,3aS,4R,9bS)-7-methoxy-4-(4-methoxyphenyl)-2-oxo-3,3a,4,9b-tetrahydrofuro[3,2-c]chromene-3-carboxylate has a molecular weight of 384.38 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aS,4R,9bS)-7-methoxy-4-(4-methoxyphenyl)-2-oxo-3,3a,4,9b-tetrahydrofuro[3,2-c]chromene-3-carboxylate is sourced from PubChem (CID 102289558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).