(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C22H30O5 — CID 85366960

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OC2CC3CCC2(C)C3(C)C)cc(OC)c1OC
InChIInChI=1S/C22H30O5/c1-21(2)15-9-10-22(21,3)18(13-15)27-19(23)8-7-14-11-16(24-4)20(26-6)17(12-14)25-5/h7-8,11-12,15,18H,9-10,13H2,1-6H3
InChIKeyHOEXVZGRLZDKIW-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.48
Rot. Bonds6

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 85366960) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID85366960
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OC2CC3CCC2(C)C3(C)C)cc(OC)c1OC
InChIInChI=1S/C22H30O5/c1-21(2)15-9-10-22(21,3)18(13-15)27-19(23)8-7-14-11-16(24-4)20(26-6)17(12-14)25-5/h7-8,11-12,15,18H,9-10,13H2,1-6H3
InChIKeyHOEXVZGRLZDKIW-UHFFFAOYSA-N
XLogP4.48
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5315483
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 98060982
[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 10040464
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoate
CID 163192894
(Z)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]but-2-enoic acid
CID 94860445
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 73188470
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 904858
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
CID 3013334
[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 171352096
[(1R,5S,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 162895756
[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-hydroxy-3-methoxybenzoate
CID 16760109
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-2-methylbut-2-enedioate
CID 171775158

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 85366960) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OC2CC3CCC2(C)C3(C)C)cc(OC)c1OC.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is HOEXVZGRLZDKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5/c1-21(2)15-9-10-22(21,3)18(13-15)27-19(23)8-7-14-11-16(24-4)20(26-6)17(12-14)25-5/h7-8,11-12,15,18H,9-10,13H2,1-6H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 374.48 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 85366960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).