[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate

C21H30O5 — CID 155630645

IUPAC[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)O[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)cc(OC)c1O
InChIInChI=1S/C21H30O5/c1-20(2)14-8-9-21(20,3)17(12-14)26-18(22)7-6-13-10-15(24-4)19(23)16(11-13)25-5/h10-11,14,17,23H,6-9,12H2,1-5H3/t14-,17+,21+/m1/s1
InChIKeyNUNIFPAWKKIVJX-FNXXIHLHSA-N
MW362.47 g/mol
LogP4.10
Rot. Bonds6

About [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate

[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate (PubChem CID 155630645) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate
PubChem CID155630645
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)O[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)cc(OC)c1O
InChIInChI=1S/C21H30O5/c1-20(2)14-8-9-21(20,3)17(12-14)26-18(22)7-6-13-10-15(24-4)19(23)16(11-13)25-5/h10-11,14,17,23H,6-9,12H2,1-5H3/t14-,17+,21+/m1/s1
InChIKeyNUNIFPAWKKIVJX-FNXXIHLHSA-N
XLogP4.10
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate
CID 2832696
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(2-bromo-4-hydroxy-5-methoxyphenyl)propanoate
CID 155630650
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
4-oxo-4-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid
CID 67133080
[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-hydroxy-3-methoxybenzoate
CID 16760109
3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid
CID 917424
[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
CID 123733443
trimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 19915989
dimethyl-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-[2-oxo-2-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 25425263
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-thiophen-3-ylacetate
CID 113220488
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(3-trimethoxysilylpropylamino)propanoate
CID 170692689
acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate
CID 174817653

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate?
The IUPAC name of [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate (CID 155630645) is [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate.
What is the SMILES notation for [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate?
The canonical SMILES for [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate is COc1cc(CCC(=O)O[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)cc(OC)c1O.
What is the InChIKey of [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate?
The InChIKey is NUNIFPAWKKIVJX-FNXXIHLHSA-N. The full InChI is InChI=1S/C21H30O5/c1-20(2)14-8-9-21(20,3)17(12-14)26-18(22)7-6-13-10-15(24-4)19(23)16(11-13)25-5/h10-11,14,17,23H,6-9,12H2,1-5H3/t14-,17+,21+/m1/s1.
What are the key properties of [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate?
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate has a molecular weight of 362.47 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate is sourced from PubChem (CID 155630645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).