(5-methoxy-2,3-dihydro-1H-inden-1-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate

C21H30O3 — CID 144554389

IUPAC(5-methoxy-2,3-dihydro-1H-inden-1-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOc1ccc2c(c1)CCC2OC(=O)C1(CC(C)(C)C)CC1(C)C
InChIInChI=1S/C21H30O3/c1-19(2,3)12-21(13-20(21,4)5)18(22)24-17-10-7-14-11-15(23-6)8-9-16(14)17/h8-9,11,17H,7,10,12-13H2,1-6H3
InChIKeyDGYBJSVZMNFMHT-UHFFFAOYSA-N
MW330.47 g/mol
LogP5.08
Rot. Bonds4

About (5-methoxy-2,3-dihydro-1H-inden-1-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate

(5-methoxy-2,3-dihydro-1H-inden-1-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 144554389) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (5-methoxy-2,3-dihydro-1H-inden-1-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(5-methoxy-2,3-dihydro-1H-inden-1-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID144554389
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(5-methoxy-2,3-dihydro-1H-inden-1-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOc1ccc2c(c1)CCC2OC(=O)C1(CC(C)(C)C)CC1(C)C
InChIInChI=1S/C21H30O3/c1-19(2,3)12-21(13-20(21,4)5)18(22)24-17-10-7-14-11-15(23-6)8-9-16(14)17/h8-9,11,17H,7,10,12-13H2,1-6H3
InChIKeyDGYBJSVZMNFMHT-UHFFFAOYSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate
CID 58030996
[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl] butanoate
CID 90842495
(2S)-2-[(1S)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid;(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 160877367
methyl (2S,4aS,10aR)-7-methoxy-1-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
CID 134841061
methyl (1S,2S,4aS,10aS)-7-methoxy-1-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
CID 11893400
methyl (1R,2S,4aS,10aS)-7-methoxy-1-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
CID 7279709
methyl 2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)butanoate
CID 23529443
methyl 6,13-dimethoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate
CID 83985276
N-[2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)ethyl]acetamide
CID 22922683
(1R,2S)-1-amino-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 124671777
3-(6-fluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propanoic acid
CID 83985242
methyl (1E,2S,4aR,10aR)-7-methoxy-1-(2-methoxy-2-oxoethylidene)-2-methyl-3,4,4a,9,10,10a-hexahydrophenanthrene-2-carboxylate
CID 35580927

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-2,3-dihydro-1H-inden-1-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (5-methoxy-2,3-dihydro-1H-inden-1-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 144554389) is (5-methoxy-2,3-dihydro-1H-inden-1-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (5-methoxy-2,3-dihydro-1H-inden-1-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (5-methoxy-2,3-dihydro-1H-inden-1-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate is COc1ccc2c(c1)CCC2OC(=O)C1(CC(C)(C)C)CC1(C)C.
What is the InChIKey of (5-methoxy-2,3-dihydro-1H-inden-1-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is DGYBJSVZMNFMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-19(2,3)12-21(13-20(21,4)5)18(22)24-17-10-7-14-11-15(23-6)8-9-16(14)17/h8-9,11,17H,7,10,12-13H2,1-6H3.
What are the key properties of (5-methoxy-2,3-dihydro-1H-inden-1-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate?
(5-methoxy-2,3-dihydro-1H-inden-1-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 330.47 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-2,3-dihydro-1H-inden-1-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 144554389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).