1-[(6S,7R,8R)-8-(4-bromophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine

C22H24BrNO3 — CID 98747475

IUPAC1-[(6S,7R,8R)-8-(4-bromophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine
SMILESC[C@@H]1[C@H](c2ccc(Br)cc2)c2cc3c(cc2O[C@]1(C)N1CCCC1)OCO3
InChIInChI=1S/C22H24BrNO3/c1-14-21(15-5-7-16(23)8-6-15)17-11-19-20(26-13-25-19)12-18(17)27-22(14,2)24-9-3-4-10-24/h5-8,11-12,14,21H,3-4,9-10,13H2,1-2H3/t14-,21-,22+/m1/s1
InChIKeyUSEVJXUDAHBZHA-ZLUZWTFRSA-N
MW430.34 g/mol
LogP5.15
Rot. Bonds2

About 1-[(6S,7R,8R)-8-(4-bromophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine

1-[(6S,7R,8R)-8-(4-bromophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine (PubChem CID 98747475) has the molecular formula C22H24BrNO3 and a molecular weight of 430.34 g/mol. Its IUPAC name is 1-[(6S,7R,8R)-8-(4-bromophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine.

Molecular Properties

Compound Name1-[(6S,7R,8R)-8-(4-bromophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine
PubChem CID98747475
Molecular FormulaC22H24BrNO3
Molecular Weight430.34 g/mol
Exact Mass429.09
IUPAC Name1-[(6S,7R,8R)-8-(4-bromophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine
SMILESC[C@@H]1[C@H](c2ccc(Br)cc2)c2cc3c(cc2O[C@]1(C)N1CCCC1)OCO3
InChIInChI=1S/C22H24BrNO3/c1-14-21(15-5-7-16(23)8-6-15)17-11-19-20(26-13-25-19)12-18(17)27-22(14,2)24-9-3-4-10-24/h5-8,11-12,14,21H,3-4,9-10,13H2,1-2H3/t14-,21-,22+/m1/s1
InChIKeyUSEVJXUDAHBZHA-ZLUZWTFRSA-N
XLogP5.15
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.34
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
1-[(6R,7R,8R)-8-(3,4-dichlorophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine
CID 28908695
1-[8-(3,4-dichlorophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine
CID 3751695
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
8-(4-methoxyphenyl)-6,6,7-trimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene
CID 18337459
1-[(6R,7R,8R)-8-(4-methoxyphenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidin-1-ium
CID 7601809
1-[(6R,7S,8S)-8-(4-methoxyphenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidin-1-ium
CID 7601886
N,N-dimethyl-4-[(6R,8R)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]aniline
CID 987535
N,N-dimethyl-4-[(6R,8S)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]aniline
CID 987530
1-[(6R,8R)-8-(4-methoxyphenyl)-6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine
CID 92855581
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
(3R,4R)-6-bromo-3-methyl-3-piperidin-1-yl-2,4-dihydrochromen-4-ol
CID 40544126

Frequently Asked Questions

What is the IUPAC name of 1-[(6S,7R,8R)-8-(4-bromophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine?
The IUPAC name of 1-[(6S,7R,8R)-8-(4-bromophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine (CID 98747475) is 1-[(6S,7R,8R)-8-(4-bromophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine.
What is the SMILES notation for 1-[(6S,7R,8R)-8-(4-bromophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine?
The canonical SMILES for 1-[(6S,7R,8R)-8-(4-bromophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine is C[C@@H]1[C@H](c2ccc(Br)cc2)c2cc3c(cc2O[C@]1(C)N1CCCC1)OCO3.
What is the InChIKey of 1-[(6S,7R,8R)-8-(4-bromophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine?
The InChIKey is USEVJXUDAHBZHA-ZLUZWTFRSA-N. The full InChI is InChI=1S/C22H24BrNO3/c1-14-21(15-5-7-16(23)8-6-15)17-11-19-20(26-13-25-19)12-18(17)27-22(14,2)24-9-3-4-10-24/h5-8,11-12,14,21H,3-4,9-10,13H2,1-2H3/t14-,21-,22+/m1/s1.
What are the key properties of 1-[(6S,7R,8R)-8-(4-bromophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine?
1-[(6S,7R,8R)-8-(4-bromophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine has a molecular weight of 430.34 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S,7R,8R)-8-(4-bromophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine is sourced from PubChem (CID 98747475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).