dipropyl (5S,6R,7R)-7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate

C20H26O6 — CID 90478499

IUPACdipropyl (5S,6R,7R)-7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate
SMILESCCCOC(=O)[C@@H]1[C@H](C)Cc2cc3c(cc2[C@H]1C(=O)OCCC)OCO3
InChIInChI=1S/C20H26O6/c1-4-6-23-19(21)17-12(3)8-13-9-15-16(26-11-25-15)10-14(13)18(17)20(22)24-7-5-2/h9-10,12,17-18H,4-8,11H2,1-3H3/t12-,17-,18-/m1/s1
InChIKeyUEKQGZQLUMSLNW-NXOUGTEYSA-N
MW362.42 g/mol
LogP3.21
Rot. Bonds6

About dipropyl (5S,6R,7R)-7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate

dipropyl (5S,6R,7R)-7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate (PubChem CID 90478499) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is dipropyl (5S,6R,7R)-7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate.

Molecular Properties

Compound Namedipropyl (5S,6R,7R)-7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate
PubChem CID90478499
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Namedipropyl (5S,6R,7R)-7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate
SMILESCCCOC(=O)[C@@H]1[C@H](C)Cc2cc3c(cc2[C@H]1C(=O)OCCC)OCO3
InChIInChI=1S/C20H26O6/c1-4-6-23-19(21)17-12(3)8-13-9-15-16(26-11-25-15)10-14(13)18(17)20(22)24-7-5-2/h9-10,12,17-18H,4-8,11H2,1-3H3/t12-,17-,18-/m1/s1
InChIKeyUEKQGZQLUMSLNW-NXOUGTEYSA-N
XLogP3.21
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dipropyl (5S,6R,7R)-7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate with MolForge

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Related Compounds

dimethyl (10R)-4,6-dioxatetracyclo[7.4.0.03,7.010,13]trideca-1,3(7),8-triene-11,12-dicarboxylate
CID 70986389
ethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 85323413
ethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-7-carboxylate
CID 134123121
2-butyl-4-methyl-3a,4,5,10b-tetrahydro-[1,3]benzodioxolo[6,5-e]isoindole-1,3-dione
CID 134094557
2-amino-1-(5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-23-yl)ethanone
CID 19034010
6-O-methyl 3-O-propyl (4R,6S,7R)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667481
ethyl 2-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)acetate
CID 146232024
ethyl (6S,7S)-7-hydroxy-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinoline-6-carboxylate
CID 6710088
propyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088607
(6R,7R)-6-butyl-N,N-dimethyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-amine;hydrochloride
CID 12950648
propyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 60731106
dimethyl (1S,11R,12R,13S)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate
CID 10804569

Frequently Asked Questions

What is the IUPAC name of dipropyl (5S,6R,7R)-7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate?
The IUPAC name of dipropyl (5S,6R,7R)-7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate (CID 90478499) is dipropyl (5S,6R,7R)-7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate.
What is the SMILES notation for dipropyl (5S,6R,7R)-7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate?
The canonical SMILES for dipropyl (5S,6R,7R)-7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate is CCCOC(=O)[C@@H]1[C@H](C)Cc2cc3c(cc2[C@H]1C(=O)OCCC)OCO3.
What is the InChIKey of dipropyl (5S,6R,7R)-7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate?
The InChIKey is UEKQGZQLUMSLNW-NXOUGTEYSA-N. The full InChI is InChI=1S/C20H26O6/c1-4-6-23-19(21)17-12(3)8-13-9-15-16(26-11-25-15)10-14(13)18(17)20(22)24-7-5-2/h9-10,12,17-18H,4-8,11H2,1-3H3/t12-,17-,18-/m1/s1.
What are the key properties of dipropyl (5S,6R,7R)-7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate?
dipropyl (5S,6R,7R)-7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate has a molecular weight of 362.42 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl (5S,6R,7R)-7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate is sourced from PubChem (CID 90478499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).