ethyl (6S,7R,8R)-8-(2,4-dimethoxyphenyl)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylate

C26H31NO7 — CID 124826515

IUPACethyl (6S,7R,8R)-8-(2,4-dimethoxyphenyl)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2OC)c2cc3c(cc2O[C@]1(C)N1CCCC1)OCO3
InChIInChI=1S/C26H31NO7/c1-5-31-25(28)24-23(17-9-8-16(29-3)12-19(17)30-4)18-13-21-22(33-15-32-21)14-20(18)34-26(24,2)27-10-6-7-11-27/h8-9,12-14,23-24H,5-7,10-11,15H2,1-4H3/t23-,24+,26+/m1/s1
InChIKeyNCKUASWULOOIHH-USZFVNFHSA-N
MW469.53 g/mol
LogP3.95
Rot. Bonds6

About ethyl (6S,7R,8R)-8-(2,4-dimethoxyphenyl)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylate

ethyl (6S,7R,8R)-8-(2,4-dimethoxyphenyl)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylate (PubChem CID 124826515) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is ethyl (6S,7R,8R)-8-(2,4-dimethoxyphenyl)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylate.

Molecular Properties

Compound Nameethyl (6S,7R,8R)-8-(2,4-dimethoxyphenyl)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylate
PubChem CID124826515
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Nameethyl (6S,7R,8R)-8-(2,4-dimethoxyphenyl)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2OC)c2cc3c(cc2O[C@]1(C)N1CCCC1)OCO3
InChIInChI=1S/C26H31NO7/c1-5-31-25(28)24-23(17-9-8-16(29-3)12-19(17)30-4)18-13-21-22(33-15-32-21)14-20(18)34-26(24,2)27-10-6-7-11-27/h8-9,12-14,23-24H,5-7,10-11,15H2,1-4H3/t23-,24+,26+/m1/s1
InChIKeyNCKUASWULOOIHH-USZFVNFHSA-N
XLogP3.95
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (6S,7R,8R)-8-(2,4-dimethoxyphenyl)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylate with MolForge

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Related Compounds

1-[(6R,7R,8R)-8-(4-methoxyphenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine
CID 7601810
2-(6,7-dimethyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)-6-methoxyphenol;propane
CID 142018936
1-[(6S,7S,8R)-8-(2,4-dimethoxyphenyl)-7-methyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine
CID 92855585
1-[(6S,7R,8S)-8-(2,4-dimethoxyphenyl)-7-methyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine
CID 92855582
(7S,8S)-8-(2,4-dimethoxyphenyl)-6-hydroxy-6-(hydroxymethyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylic acid;(7S,8S)-8-(2,4-dimethoxyphenyl)-3-hydroxy-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-6-one
CID 6711333
ethyl (1R,9S,13S)-10-ethyl-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98611432
8-[4-(dimethylamino)phenyl]-6-methyl-7-prop-1-en-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-ol;ethyl 8-(4-methoxyphenyl)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylate;1-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-2-[7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]hydrazine;8-(3,4,5-trimethoxyphenyl)-2,12,14-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-6-one
CID 157092777
ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate
CID 1377071
1-[(6R,8R)-8-(4-methoxyphenyl)-6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine
CID 92855581
ethyl (1R,9S,13S)-10-(2,6-dimethylphenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98351517
(6R,7R,8S)-8-(2,5-dimethoxyphenyl)-6-methoxy-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene
CID 40595758
ethyl (1R,9S,13S)-4-methoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045131

Frequently Asked Questions

What is the IUPAC name of ethyl (6S,7R,8R)-8-(2,4-dimethoxyphenyl)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylate?
The IUPAC name of ethyl (6S,7R,8R)-8-(2,4-dimethoxyphenyl)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylate (CID 124826515) is ethyl (6S,7R,8R)-8-(2,4-dimethoxyphenyl)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylate.
What is the SMILES notation for ethyl (6S,7R,8R)-8-(2,4-dimethoxyphenyl)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylate?
The canonical SMILES for ethyl (6S,7R,8R)-8-(2,4-dimethoxyphenyl)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylate is CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2OC)c2cc3c(cc2O[C@]1(C)N1CCCC1)OCO3.
What is the InChIKey of ethyl (6S,7R,8R)-8-(2,4-dimethoxyphenyl)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylate?
The InChIKey is NCKUASWULOOIHH-USZFVNFHSA-N. The full InChI is InChI=1S/C26H31NO7/c1-5-31-25(28)24-23(17-9-8-16(29-3)12-19(17)30-4)18-13-21-22(33-15-32-21)14-20(18)34-26(24,2)27-10-6-7-11-27/h8-9,12-14,23-24H,5-7,10-11,15H2,1-4H3/t23-,24+,26+/m1/s1.
What are the key properties of ethyl (6S,7R,8R)-8-(2,4-dimethoxyphenyl)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylate?
ethyl (6S,7R,8R)-8-(2,4-dimethoxyphenyl)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylate has a molecular weight of 469.53 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S,7R,8R)-8-(2,4-dimethoxyphenyl)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylate is sourced from PubChem (CID 124826515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).