[(7R,8R)-6-(propanoyloxymethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl propanoate

C28H32O9 — CID 100995057

IUPAC[(7R,8R)-6-(propanoyloxymethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl propanoate
SMILESCCC(=O)OCC1=Cc2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]1COC(=O)CC)OCO3
InChIInChI=1S/C28H32O9/c1-6-25(29)34-13-18-8-16-9-21-22(37-15-36-21)12-19(16)27(20(18)14-35-26(30)7-2)17-10-23(31-3)28(33-5)24(11-17)32-4/h8-12,20,27H,6-7,13-15H2,1-5H3/t20-,27+/m0/s1
InChIKeyDMHKXRLPLWSRQF-CCLHPLFOSA-N
MW512.56 g/mol
LogP4.49
Rot. Bonds10

About [(7R,8R)-6-(propanoyloxymethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl propanoate

[(7R,8R)-6-(propanoyloxymethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl propanoate (PubChem CID 100995057) has the molecular formula C28H32O9 and a molecular weight of 512.56 g/mol. Its IUPAC name is [(7R,8R)-6-(propanoyloxymethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl propanoate.

Molecular Properties

Compound Name[(7R,8R)-6-(propanoyloxymethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl propanoate
PubChem CID100995057
Molecular FormulaC28H32O9
Molecular Weight512.56 g/mol
Exact Mass512.20
IUPAC Name[(7R,8R)-6-(propanoyloxymethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl propanoate
SMILESCCC(=O)OCC1=Cc2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]1COC(=O)CC)OCO3
InChIInChI=1S/C28H32O9/c1-6-25(29)34-13-18-8-16-9-21-22(37-15-36-21)12-19(16)27(20(18)14-35-26(30)7-2)17-10-23(31-3)28(33-5)24(11-17)32-4/h8-12,20,27H,6-7,13-15H2,1-5H3/t20-,27+/m0/s1
InChIKeyDMHKXRLPLWSRQF-CCLHPLFOSA-N
XLogP4.49
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[(7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate
CID 10765558
3-bromopropyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate
CID 45484270
[(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
methyl (7S,8R)-6-(2-hydroxyethyliminomethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate
CID 11397228
[(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
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
ethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 85323413
(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
(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
(6S,7R,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-ol
CID 11909210
(6S,7S,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-ol
CID 11909232
[(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

Frequently Asked Questions

What is the IUPAC name of [(7R,8R)-6-(propanoyloxymethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl propanoate?
The IUPAC name of [(7R,8R)-6-(propanoyloxymethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl propanoate (CID 100995057) is [(7R,8R)-6-(propanoyloxymethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl propanoate.
What is the SMILES notation for [(7R,8R)-6-(propanoyloxymethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl propanoate?
The canonical SMILES for [(7R,8R)-6-(propanoyloxymethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl propanoate is CCC(=O)OCC1=Cc2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]1COC(=O)CC)OCO3.
What is the InChIKey of [(7R,8R)-6-(propanoyloxymethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl propanoate?
The InChIKey is DMHKXRLPLWSRQF-CCLHPLFOSA-N. The full InChI is InChI=1S/C28H32O9/c1-6-25(29)34-13-18-8-16-9-21-22(37-15-36-21)12-19(16)27(20(18)14-35-26(30)7-2)17-10-23(31-3)28(33-5)24(11-17)32-4/h8-12,20,27H,6-7,13-15H2,1-5H3/t20-,27+/m0/s1.
What are the key properties of [(7R,8R)-6-(propanoyloxymethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl propanoate?
[(7R,8R)-6-(propanoyloxymethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl propanoate has a molecular weight of 512.56 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R)-6-(propanoyloxymethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl propanoate is sourced from PubChem (CID 100995057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).