[(7S,8R)-8-(3,4-dimethoxyphenyl)-6-methylidene-5-oxo-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate

C23H22O7 — CID 101246080

IUPAC[(7S,8R)-8-(3,4-dimethoxyphenyl)-6-methylidene-5-oxo-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate
SMILESC=C1C(=O)c2cc3c(cc2[C@@H](c2ccc(OC)c(OC)c2)[C@@H]1COC(C)=O)OCO3
InChIInChI=1S/C23H22O7/c1-12-17(10-28-13(2)24)22(14-5-6-18(26-3)19(7-14)27-4)15-8-20-21(30-11-29-20)9-16(15)23(12)25/h5-9,17,22H,1,10-11H2,2-4H3/t17-,22-/m1/s1
InChIKeyLQXHHCITCNJRAD-VGOFRKELSA-N
MW410.42 g/mol
LogP3.50
Rot. Bonds5

About [(7S,8R)-8-(3,4-dimethoxyphenyl)-6-methylidene-5-oxo-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate

[(7S,8R)-8-(3,4-dimethoxyphenyl)-6-methylidene-5-oxo-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate (PubChem CID 101246080) has the molecular formula C23H22O7 and a molecular weight of 410.42 g/mol. Its IUPAC name is [(7S,8R)-8-(3,4-dimethoxyphenyl)-6-methylidene-5-oxo-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate.

Molecular Properties

Compound Name[(7S,8R)-8-(3,4-dimethoxyphenyl)-6-methylidene-5-oxo-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate
PubChem CID101246080
Molecular FormulaC23H22O7
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Name[(7S,8R)-8-(3,4-dimethoxyphenyl)-6-methylidene-5-oxo-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate
SMILESC=C1C(=O)c2cc3c(cc2[C@@H](c2ccc(OC)c(OC)c2)[C@@H]1COC(C)=O)OCO3
InChIInChI=1S/C23H22O7/c1-12-17(10-28-13(2)24)22(14-5-6-18(26-3)19(7-14)27-4)15-8-20-21(30-11-29-20)9-16(15)23(12)25/h5-9,17,22H,1,10-11H2,2-4H3/t17-,22-/m1/s1
InChIKeyLQXHHCITCNJRAD-VGOFRKELSA-N
XLogP3.50
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(7S,8R)-8-(3,4-dimethoxyphenyl)-6-methylidene-5-oxo-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate?
The IUPAC name of [(7S,8R)-8-(3,4-dimethoxyphenyl)-6-methylidene-5-oxo-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate (CID 101246080) is [(7S,8R)-8-(3,4-dimethoxyphenyl)-6-methylidene-5-oxo-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate.
What is the SMILES notation for [(7S,8R)-8-(3,4-dimethoxyphenyl)-6-methylidene-5-oxo-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate?
The canonical SMILES for [(7S,8R)-8-(3,4-dimethoxyphenyl)-6-methylidene-5-oxo-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate is C=C1C(=O)c2cc3c(cc2[C@@H](c2ccc(OC)c(OC)c2)[C@@H]1COC(C)=O)OCO3.
What is the InChIKey of [(7S,8R)-8-(3,4-dimethoxyphenyl)-6-methylidene-5-oxo-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate?
The InChIKey is LQXHHCITCNJRAD-VGOFRKELSA-N. The full InChI is InChI=1S/C23H22O7/c1-12-17(10-28-13(2)24)22(14-5-6-18(26-3)19(7-14)27-4)15-8-20-21(30-11-29-20)9-16(15)23(12)25/h5-9,17,22H,1,10-11H2,2-4H3/t17-,22-/m1/s1.
What are the key properties of [(7S,8R)-8-(3,4-dimethoxyphenyl)-6-methylidene-5-oxo-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate?
[(7S,8R)-8-(3,4-dimethoxyphenyl)-6-methylidene-5-oxo-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate has a molecular weight of 410.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8R)-8-(3,4-dimethoxyphenyl)-6-methylidene-5-oxo-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate is sourced from PubChem (CID 101246080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).