4-[2-[(1R,1aR,6aR)-1-[(2,5-dimethoxyphenyl)methyl]-1a-methyl-6,6a-dihydro-1H-cyclopropa[a]inden-2-yl]ethyl]benzoic acid

C29H30O4 — CID 149207011

IUPAC4-[2-[(1R,1aR,6aR)-1-[(2,5-dimethoxyphenyl)methyl]-1a-methyl-6,6a-dihydro-1H-cyclopropa[a]inden-2-yl]ethyl]benzoic acid
SMILESCOc1ccc(OC)c(C[C@@H]2[C@H]3Cc4cccc(CCc5ccc(C(=O)O)cc5)c4[C@@]23C)c1
InChIInChI=1S/C29H30O4/c1-29-24(25(29)17-22-15-23(32-2)13-14-26(22)33-3)16-21-6-4-5-19(27(21)29)10-7-18-8-11-20(12-9-18)28(30)31/h4-6,8-9,11-15,24-25H,7,10,16-17H2,1-3H3,(H,30,31)/t24-,25-,29-/m1/s1
InChIKeyXFUSMRLDDXYRDW-ITLAICGJSA-N
MW442.56 g/mol
LogP5.49
Rot. Bonds8

About 4-[2-[(1R,1aR,6aR)-1-[(2,5-dimethoxyphenyl)methyl]-1a-methyl-6,6a-dihydro-1H-cyclopropa[a]inden-2-yl]ethyl]benzoic acid

4-[2-[(1R,1aR,6aR)-1-[(2,5-dimethoxyphenyl)methyl]-1a-methyl-6,6a-dihydro-1H-cyclopropa[a]inden-2-yl]ethyl]benzoic acid (PubChem CID 149207011) has the molecular formula C29H30O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[2-[(1R,1aR,6aR)-1-[(2,5-dimethoxyphenyl)methyl]-1a-methyl-6,6a-dihydro-1H-cyclopropa[a]inden-2-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1R,1aR,6aR)-1-[(2,5-dimethoxyphenyl)methyl]-1a-methyl-6,6a-dihydro-1H-cyclopropa[a]inden-2-yl]ethyl]benzoic acid
PubChem CID149207011
Molecular FormulaC29H30O4
Molecular Weight442.56 g/mol
Exact Mass442.21
IUPAC Name4-[2-[(1R,1aR,6aR)-1-[(2,5-dimethoxyphenyl)methyl]-1a-methyl-6,6a-dihydro-1H-cyclopropa[a]inden-2-yl]ethyl]benzoic acid
SMILESCOc1ccc(OC)c(C[C@@H]2[C@H]3Cc4cccc(CCc5ccc(C(=O)O)cc5)c4[C@@]23C)c1
InChIInChI=1S/C29H30O4/c1-29-24(25(29)17-22-15-23(32-2)13-14-26(22)33-3)16-21-6-4-5-19(27(21)29)10-7-18-8-11-20(12-9-18)28(30)31/h4-6,8-9,11-15,24-25H,7,10,16-17H2,1-3H3,(H,30,31)/t24-,25-,29-/m1/s1
InChIKeyXFUSMRLDDXYRDW-ITLAICGJSA-N
XLogP5.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[2-[(1R,1aR,6aR)-1-[(2,5-dimethoxyphenyl)methyl]-1a-methyl-6,6a-dihydro-1H-cyclopropa[a]inden-2-yl]ethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,1aR,6aR)-1-[(2,5-dimethoxyphenyl)methyl]-1a-methyl-6,6a-dihydro-1H-cyclopropa[a]inden-2-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(1R,1aR,6aR)-1-[(2,5-dimethoxyphenyl)methyl]-1a-methyl-6,6a-dihydro-1H-cyclopropa[a]inden-2-yl]ethyl]benzoic acid (CID 149207011) is 4-[2-[(1R,1aR,6aR)-1-[(2,5-dimethoxyphenyl)methyl]-1a-methyl-6,6a-dihydro-1H-cyclopropa[a]inden-2-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(1R,1aR,6aR)-1-[(2,5-dimethoxyphenyl)methyl]-1a-methyl-6,6a-dihydro-1H-cyclopropa[a]inden-2-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(1R,1aR,6aR)-1-[(2,5-dimethoxyphenyl)methyl]-1a-methyl-6,6a-dihydro-1H-cyclopropa[a]inden-2-yl]ethyl]benzoic acid is COc1ccc(OC)c(C[C@@H]2[C@H]3Cc4cccc(CCc5ccc(C(=O)O)cc5)c4[C@@]23C)c1.
What is the InChIKey of 4-[2-[(1R,1aR,6aR)-1-[(2,5-dimethoxyphenyl)methyl]-1a-methyl-6,6a-dihydro-1H-cyclopropa[a]inden-2-yl]ethyl]benzoic acid?
The InChIKey is XFUSMRLDDXYRDW-ITLAICGJSA-N. The full InChI is InChI=1S/C29H30O4/c1-29-24(25(29)17-22-15-23(32-2)13-14-26(22)33-3)16-21-6-4-5-19(27(21)29)10-7-18-8-11-20(12-9-18)28(30)31/h4-6,8-9,11-15,24-25H,7,10,16-17H2,1-3H3,(H,30,31)/t24-,25-,29-/m1/s1.
What are the key properties of 4-[2-[(1R,1aR,6aR)-1-[(2,5-dimethoxyphenyl)methyl]-1a-methyl-6,6a-dihydro-1H-cyclopropa[a]inden-2-yl]ethyl]benzoic acid?
4-[2-[(1R,1aR,6aR)-1-[(2,5-dimethoxyphenyl)methyl]-1a-methyl-6,6a-dihydro-1H-cyclopropa[a]inden-2-yl]ethyl]benzoic acid has a molecular weight of 442.56 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,1aR,6aR)-1-[(2,5-dimethoxyphenyl)methyl]-1a-methyl-6,6a-dihydro-1H-cyclopropa[a]inden-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 149207011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).