methyl (5R,6S,7R)-7-(acetyloxymethyl)-8-oxo-5-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-benzo[f][1,3]benzodioxole-6-carboxylate

C25H26O10 — CID 10696287

IUPACmethyl (5R,6S,7R)-7-(acetyloxymethyl)-8-oxo-5-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-benzo[f][1,3]benzodioxole-6-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2C(=O)[C@H]1COC(C)=O)OCO3
InChIInChI=1S/C25H26O10/c1-12(26)33-10-16-22(25(28)32-5)21(13-6-19(29-2)24(31-4)20(7-13)30-3)14-8-17-18(35-11-34-17)9-15(14)23(16)27/h6-9,16,21-22H,10-11H2,1-5H3/t16-,21+,22+/m0/s1
InChIKeyQWPXGCNOIPJWMO-KNXBSLHKSA-N
MW486.47 g/mol
LogP2.74
Rot. Bonds7

About methyl (5R,6S,7R)-7-(acetyloxymethyl)-8-oxo-5-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-benzo[f][1,3]benzodioxole-6-carboxylate

methyl (5R,6S,7R)-7-(acetyloxymethyl)-8-oxo-5-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-benzo[f][1,3]benzodioxole-6-carboxylate (PubChem CID 10696287) has the molecular formula C25H26O10 and a molecular weight of 486.47 g/mol. Its IUPAC name is methyl (5R,6S,7R)-7-(acetyloxymethyl)-8-oxo-5-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-benzo[f][1,3]benzodioxole-6-carboxylate.

Molecular Properties

Compound Namemethyl (5R,6S,7R)-7-(acetyloxymethyl)-8-oxo-5-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-benzo[f][1,3]benzodioxole-6-carboxylate
PubChem CID10696287
Molecular FormulaC25H26O10
Molecular Weight486.47 g/mol
Exact Mass486.15
IUPAC Namemethyl (5R,6S,7R)-7-(acetyloxymethyl)-8-oxo-5-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-benzo[f][1,3]benzodioxole-6-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2C(=O)[C@H]1COC(C)=O)OCO3
InChIInChI=1S/C25H26O10/c1-12(26)33-10-16-22(25(28)32-5)21(13-6-19(29-2)24(31-4)20(7-13)30-3)14-8-17-18(35-11-34-17)9-15(14)23(16)27/h6-9,16,21-22H,10-11H2,1-5H3/t16-,21+,22+/m0/s1
InChIKeyQWPXGCNOIPJWMO-KNXBSLHKSA-N
XLogP2.74
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl (5R,6S,7R)-7-(acetyloxymethyl)-8-oxo-5-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-benzo[f][1,3]benzodioxole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5R,6S,7R)-7-(acetyloxymethyl)-8-oxo-5-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-benzo[f][1,3]benzodioxole-6-carboxylate?
The IUPAC name of methyl (5R,6S,7R)-7-(acetyloxymethyl)-8-oxo-5-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-benzo[f][1,3]benzodioxole-6-carboxylate (CID 10696287) is methyl (5R,6S,7R)-7-(acetyloxymethyl)-8-oxo-5-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-benzo[f][1,3]benzodioxole-6-carboxylate.
What is the SMILES notation for methyl (5R,6S,7R)-7-(acetyloxymethyl)-8-oxo-5-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-benzo[f][1,3]benzodioxole-6-carboxylate?
The canonical SMILES for methyl (5R,6S,7R)-7-(acetyloxymethyl)-8-oxo-5-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-benzo[f][1,3]benzodioxole-6-carboxylate is COC(=O)[C@H]1[C@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2C(=O)[C@H]1COC(C)=O)OCO3.
What is the InChIKey of methyl (5R,6S,7R)-7-(acetyloxymethyl)-8-oxo-5-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-benzo[f][1,3]benzodioxole-6-carboxylate?
The InChIKey is QWPXGCNOIPJWMO-KNXBSLHKSA-N. The full InChI is InChI=1S/C25H26O10/c1-12(26)33-10-16-22(25(28)32-5)21(13-6-19(29-2)24(31-4)20(7-13)30-3)14-8-17-18(35-11-34-17)9-15(14)23(16)27/h6-9,16,21-22H,10-11H2,1-5H3/t16-,21+,22+/m0/s1.
What are the key properties of methyl (5R,6S,7R)-7-(acetyloxymethyl)-8-oxo-5-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-benzo[f][1,3]benzodioxole-6-carboxylate?
methyl (5R,6S,7R)-7-(acetyloxymethyl)-8-oxo-5-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-benzo[f][1,3]benzodioxole-6-carboxylate has a molecular weight of 486.47 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,6S,7R)-7-(acetyloxymethyl)-8-oxo-5-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-benzo[f][1,3]benzodioxole-6-carboxylate is sourced from PubChem (CID 10696287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).