methyl (5R,5aS,8aR)-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole-2-carboxylate

C24H24O9 — CID 11123318

IUPACmethyl (5R,5aS,8aR)-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole-2-carboxylate
SMILESCOC(=O)C1Oc2cc3c(cc2O1)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]1C(=O)OC[C@@H]1C3
InChIInChI=1S/C24H24O9/c1-27-17-7-12(8-18(28-2)21(17)29-3)19-14-9-16-15(32-24(33-16)23(26)30-4)6-11(14)5-13-10-31-22(25)20(13)19/h6-9,13,19-20,24H,5,10H2,1-4H3/t13-,19+,20+,24?/m0/s1
InChIKeyUGTNOQJAQSBVEP-FYONYHPZSA-N
MW456.45 g/mol
LogP2.46
Rot. Bonds5

About methyl (5R,5aS,8aR)-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole-2-carboxylate

methyl (5R,5aS,8aR)-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole-2-carboxylate (PubChem CID 11123318) has the molecular formula C24H24O9 and a molecular weight of 456.45 g/mol. Its IUPAC name is methyl (5R,5aS,8aR)-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole-2-carboxylate.

Molecular Properties

Compound Namemethyl (5R,5aS,8aR)-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole-2-carboxylate
PubChem CID11123318
Molecular FormulaC24H24O9
Molecular Weight456.45 g/mol
Exact Mass456.14
IUPAC Namemethyl (5R,5aS,8aR)-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole-2-carboxylate
SMILESCOC(=O)C1Oc2cc3c(cc2O1)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]1C(=O)OC[C@@H]1C3
InChIInChI=1S/C24H24O9/c1-27-17-7-12(8-18(28-2)21(17)29-3)19-14-9-16-15(32-24(33-16)23(26)30-4)6-11(14)5-13-10-31-22(25)20(13)19/h6-9,13,19-20,24H,5,10H2,1-4H3/t13-,19+,20+,24?/m0/s1
InChIKeyUGTNOQJAQSBVEP-FYONYHPZSA-N
XLogP2.46
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (5R,5aS,8aR)-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,4R,9aR)-6,7-dihydroxy-4-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one
CID 10937909
(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 68740894
6-methoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
CID 10833898
[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] N-phenylcarbamate
CID 10141899
(5R,5aR)-5-(3,4-dihydroxy-5-methoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 10429221
4-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 3581045
(5aS,8aR,9R)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 6713270
(5aS,8aR,9S)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 11864334
2-[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 127042594
[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (E)-icos-11-enoate
CID 10146529
5-[4-[2-(4-aminophenyl)ethyl]-3,5-dimethoxyphenyl]-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 171535272
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-4-yl]oxy]oxane-2-carboxylate
CID 10723637

Frequently Asked Questions

What is the IUPAC name of methyl (5R,5aS,8aR)-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole-2-carboxylate?
The IUPAC name of methyl (5R,5aS,8aR)-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole-2-carboxylate (CID 11123318) is methyl (5R,5aS,8aR)-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole-2-carboxylate.
What is the SMILES notation for methyl (5R,5aS,8aR)-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole-2-carboxylate?
The canonical SMILES for methyl (5R,5aS,8aR)-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole-2-carboxylate is COC(=O)C1Oc2cc3c(cc2O1)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]1C(=O)OC[C@@H]1C3.
What is the InChIKey of methyl (5R,5aS,8aR)-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole-2-carboxylate?
The InChIKey is UGTNOQJAQSBVEP-FYONYHPZSA-N. The full InChI is InChI=1S/C24H24O9/c1-27-17-7-12(8-18(28-2)21(17)29-3)19-14-9-16-15(32-24(33-16)23(26)30-4)6-11(14)5-13-10-31-22(25)20(13)19/h6-9,13,19-20,24H,5,10H2,1-4H3/t13-,19+,20+,24?/m0/s1.
What are the key properties of methyl (5R,5aS,8aR)-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole-2-carboxylate?
methyl (5R,5aS,8aR)-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole-2-carboxylate has a molecular weight of 456.45 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,5aS,8aR)-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole-2-carboxylate is sourced from PubChem (CID 11123318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).