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

C23H28NO4+ — CID 7601886

IUPAC1-[(6R,7S,8S)-8-(4-methoxyphenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidin-1-ium
SMILESCOc1ccc([C@H]2c3cc4c(cc3O[C@@](C)([NH+]3CCCC3)[C@H]2C)OCO4)cc1
InChIInChI=1S/C23H27NO4/c1-15-22(16-6-8-17(25-3)9-7-16)18-12-20-21(27-14-26-20)13-19(18)28-23(15,2)24-10-4-5-11-24/h6-9,12-13,15,22H,4-5,10-11,14H2,1-3H3/p+1/t15-,22-,23+/m0/s1
InChIKeyHIXCOBNUFVJSMU-UQDCGMOVSA-O
MW382.48 g/mol
LogP2.98
Rot. Bonds3

About 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

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 (PubChem CID 7601886) has the molecular formula C23H28NO4+ and a molecular weight of 382.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(6R,7S,8S)-8-(4-methoxyphenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidin-1-ium
PubChem CID7601886
Molecular FormulaC23H28NO4+
Molecular Weight382.48 g/mol
Exact Mass382.20
IUPAC Name1-[(6R,7S,8S)-8-(4-methoxyphenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidin-1-ium
SMILESCOc1ccc([C@H]2c3cc4c(cc3O[C@@](C)([NH+]3CCCC3)[C@H]2C)OCO4)cc1
InChIInChI=1S/C23H27NO4/c1-15-22(16-6-8-17(25-3)9-7-16)18-12-20-21(27-14-26-20)13-19(18)28-23(15,2)24-10-4-5-11-24/h6-9,12-13,15,22H,4-5,10-11,14H2,1-3H3/p+1/t15-,22-,23+/m0/s1
InChIKeyHIXCOBNUFVJSMU-UQDCGMOVSA-O
XLogP2.98
TPSA41.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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]pyrrolidine
CID 7601810
(6S,8S)-6-methoxy-8-(4-methoxyphenyl)-6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene
CID 6993164
(6R,7R,8S)-8-(2,5-dimethoxyphenyl)-6-methoxy-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene
CID 40595758
1-[(6R,8R)-8-(4-methoxyphenyl)-6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine
CID 92855581
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
1-[(6R,7R,8S)-8-(4-methoxyphenyl)-7-methyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]-2-phenylhydrazine
CID 10597356
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
[(6R,7R)-7-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-6-yl]methanol
CID 171383652
(6S,7S,8S)-6,7-dimethyl-8-(2,3,4-trimethoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-ol
CID 153315870

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc([C@H]2c3cc4c(cc3O[C@@](C)([NH+]3CCCC3)[C@H]2C)OCO4)cc1.
What is the InChIKey of 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?
The InChIKey is HIXCOBNUFVJSMU-UQDCGMOVSA-O. The full InChI is InChI=1S/C23H27NO4/c1-15-22(16-6-8-17(25-3)9-7-16)18-12-20-21(27-14-26-20)13-19(18)28-23(15,2)24-10-4-5-11-24/h6-9,12-13,15,22H,4-5,10-11,14H2,1-3H3/p+1/t15-,22-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 382.48 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7601886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).