[(5S,6R,7S,8R)-6-(acetyloxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate

C27H32O10 — CID 10369284

IUPAC[(5S,6R,7S,8R)-6-(acetyloxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](OC)[C@@H](COC(C)=O)[C@H]2COC(C)=O)OCO4)cc(OC)c1OC
InChIInChI=1S/C27H32O10/c1-14(28)34-11-19-20(12-35-15(2)29)26(32-5)18-10-22-21(36-13-37-22)9-17(18)25(19)16-7-23(30-3)27(33-6)24(8-16)31-4/h7-10,19-20,25-26H,11-13H2,1-6H3/t19-,20+,25-,26-/m1/s1
InChIKeyTVGDMYCAOBDLQI-KYVQNOJUSA-N
MW516.54 g/mol
LogP3.63
Rot. Bonds9

About [(5S,6R,7S,8R)-6-(acetyloxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate

[(5S,6R,7S,8R)-6-(acetyloxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate (PubChem CID 10369284) has the molecular formula C27H32O10 and a molecular weight of 516.54 g/mol. Its IUPAC name is [(5S,6R,7S,8R)-6-(acetyloxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate.

Molecular Properties

Compound Name[(5S,6R,7S,8R)-6-(acetyloxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate
PubChem CID10369284
Molecular FormulaC27H32O10
Molecular Weight516.54 g/mol
Exact Mass516.20
IUPAC Name[(5S,6R,7S,8R)-6-(acetyloxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](OC)[C@@H](COC(C)=O)[C@H]2COC(C)=O)OCO4)cc(OC)c1OC
InChIInChI=1S/C27H32O10/c1-14(28)34-11-19-20(12-35-15(2)29)26(32-5)18-10-22-21(36-13-37-22)9-17(18)25(19)16-7-23(30-3)27(33-6)24(8-16)31-4/h7-10,19-20,25-26H,11-13H2,1-6H3/t19-,20+,25-,26-/m1/s1
InChIKeyTVGDMYCAOBDLQI-KYVQNOJUSA-N
XLogP3.63
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.54
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(5S,6R,7S,8R)-6-(acetyloxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate with MolForge

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Related Compounds

[(5R,6R,7S,8R)-6-(hydroxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methanol
CID 15819303
[(7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate
CID 10765558
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
(5R,6S,7R,8R)-6,7-bis(hydroxymethyl)-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ol
CID 10549937
[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate
CID 14160030
(5R,8aR,9R)-5-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 11212513
[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzothiolo[6,5-f][1,3]benzodioxol-5-yl] acetate
CID 44575860
(5R,6S,7S,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid
CID 25022072
(5R,7R,8R)-8-hydroxy-7-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbaldehyde
CID 126603546
[(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate
CID 11823828
8-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid
CID 14072855
[(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methyl butanoate
CID 66561282

Frequently Asked Questions

What is the IUPAC name of [(5S,6R,7S,8R)-6-(acetyloxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate?
The IUPAC name of [(5S,6R,7S,8R)-6-(acetyloxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate (CID 10369284) is [(5S,6R,7S,8R)-6-(acetyloxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate.
What is the SMILES notation for [(5S,6R,7S,8R)-6-(acetyloxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate?
The canonical SMILES for [(5S,6R,7S,8R)-6-(acetyloxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate is COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC)[C@@H](COC(C)=O)[C@H]2COC(C)=O)OCO4)cc(OC)c1OC.
What is the InChIKey of [(5S,6R,7S,8R)-6-(acetyloxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate?
The InChIKey is TVGDMYCAOBDLQI-KYVQNOJUSA-N. The full InChI is InChI=1S/C27H32O10/c1-14(28)34-11-19-20(12-35-15(2)29)26(32-5)18-10-22-21(36-13-37-22)9-17(18)25(19)16-7-23(30-3)27(33-6)24(8-16)31-4/h7-10,19-20,25-26H,11-13H2,1-6H3/t19-,20+,25-,26-/m1/s1.
What are the key properties of [(5S,6R,7S,8R)-6-(acetyloxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate?
[(5S,6R,7S,8R)-6-(acetyloxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate has a molecular weight of 516.54 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6R,7S,8R)-6-(acetyloxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate is sourced from PubChem (CID 10369284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).