[(3R)-3',5-dihydroxy-4'-methoxy-4-oxospiro[2H-chromene-3,7'-bicyclo[4.2.0]octa-1,3,5-triene]-7-yl] acetate

C19H16O7 — CID 155543111

IUPAC[(3R)-3',5-dihydroxy-4'-methoxy-4-oxospiro[2H-chromene-3,7'-bicyclo[4.2.0]octa-1,3,5-triene]-7-yl] acetate
SMILESCOc1cc2c(cc1O)C[C@]21COc2cc(OC(C)=O)cc(O)c2C1=O
InChIInChI=1S/C19H16O7/c1-9(20)26-11-4-14(22)17-16(5-11)25-8-19(18(17)23)7-10-3-13(21)15(24-2)6-12(10)19/h3-6,21-22H,7-8H2,1-2H3/t19-/m0/s1
InChIKeyWARDPLPTBYBFRI-IBGZPJMESA-N
MW356.33 g/mol
LogP2.10
Rot. Bonds2

About [(3R)-3',5-dihydroxy-4'-methoxy-4-oxospiro[2H-chromene-3,7'-bicyclo[4.2.0]octa-1,3,5-triene]-7-yl] acetate

[(3R)-3',5-dihydroxy-4'-methoxy-4-oxospiro[2H-chromene-3,7'-bicyclo[4.2.0]octa-1,3,5-triene]-7-yl] acetate (PubChem CID 155543111) has the molecular formula C19H16O7 and a molecular weight of 356.33 g/mol. Its IUPAC name is [(3R)-3',5-dihydroxy-4'-methoxy-4-oxospiro[2H-chromene-3,7'-bicyclo[4.2.0]octa-1,3,5-triene]-7-yl] acetate.

Molecular Properties

Compound Name[(3R)-3',5-dihydroxy-4'-methoxy-4-oxospiro[2H-chromene-3,7'-bicyclo[4.2.0]octa-1,3,5-triene]-7-yl] acetate
PubChem CID155543111
Molecular FormulaC19H16O7
Molecular Weight356.33 g/mol
Exact Mass356.09
IUPAC Name[(3R)-3',5-dihydroxy-4'-methoxy-4-oxospiro[2H-chromene-3,7'-bicyclo[4.2.0]octa-1,3,5-triene]-7-yl] acetate
SMILESCOc1cc2c(cc1O)C[C@]21COc2cc(OC(C)=O)cc(O)c2C1=O
InChIInChI=1S/C19H16O7/c1-9(20)26-11-4-14(22)17-16(5-11)25-8-19(18(17)23)7-10-3-13(21)15(24-2)6-12(10)19/h3-6,21-22H,7-8H2,1-2H3/t19-/m0/s1
InChIKeyWARDPLPTBYBFRI-IBGZPJMESA-N
XLogP2.10
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3',5-dihydroxy-4'-methoxy-4-oxospiro[2H-chromene-3,7'-bicyclo[4.2.0]octa-1,3,5-triene]-7-yl] acetate?
The IUPAC name of [(3R)-3',5-dihydroxy-4'-methoxy-4-oxospiro[2H-chromene-3,7'-bicyclo[4.2.0]octa-1,3,5-triene]-7-yl] acetate (CID 155543111) is [(3R)-3',5-dihydroxy-4'-methoxy-4-oxospiro[2H-chromene-3,7'-bicyclo[4.2.0]octa-1,3,5-triene]-7-yl] acetate.
What is the SMILES notation for [(3R)-3',5-dihydroxy-4'-methoxy-4-oxospiro[2H-chromene-3,7'-bicyclo[4.2.0]octa-1,3,5-triene]-7-yl] acetate?
The canonical SMILES for [(3R)-3',5-dihydroxy-4'-methoxy-4-oxospiro[2H-chromene-3,7'-bicyclo[4.2.0]octa-1,3,5-triene]-7-yl] acetate is COc1cc2c(cc1O)C[C@]21COc2cc(OC(C)=O)cc(O)c2C1=O.
What is the InChIKey of [(3R)-3',5-dihydroxy-4'-methoxy-4-oxospiro[2H-chromene-3,7'-bicyclo[4.2.0]octa-1,3,5-triene]-7-yl] acetate?
The InChIKey is WARDPLPTBYBFRI-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16O7/c1-9(20)26-11-4-14(22)17-16(5-11)25-8-19(18(17)23)7-10-3-13(21)15(24-2)6-12(10)19/h3-6,21-22H,7-8H2,1-2H3/t19-/m0/s1.
What are the key properties of [(3R)-3',5-dihydroxy-4'-methoxy-4-oxospiro[2H-chromene-3,7'-bicyclo[4.2.0]octa-1,3,5-triene]-7-yl] acetate?
[(3R)-3',5-dihydroxy-4'-methoxy-4-oxospiro[2H-chromene-3,7'-bicyclo[4.2.0]octa-1,3,5-triene]-7-yl] acetate has a molecular weight of 356.33 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3',5-dihydroxy-4'-methoxy-4-oxospiro[2H-chromene-3,7'-bicyclo[4.2.0]octa-1,3,5-triene]-7-yl] acetate is sourced from PubChem (CID 155543111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).