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

C19H24O5 — CID 24882417

IUPAC[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate
SMILESCC1(C)C2CC[C@]1(C)C(OC(=O)/C=C/c1cc(O)c(O)c(O)c1)C2
InChIInChI=1S/C19H24O5/c1-18(2)12-6-7-19(18,3)15(10-12)24-16(22)5-4-11-8-13(20)17(23)14(21)9-11/h4-5,8-9,12,15,20-21,23H,6-7,10H2,1-3H3/b5-4+/t12?,15?,19-/m1/s1
InChIKeyIMMWANKYSKQCQN-UOAQAXRFSA-N
MW332.40 g/mol
LogP3.57
Rot. Bonds3

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

[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate (PubChem CID 24882417) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate
PubChem CID24882417
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate
SMILESCC1(C)C2CC[C@]1(C)C(OC(=O)/C=C/c1cc(O)c(O)c(O)c1)C2
InChIInChI=1S/C19H24O5/c1-18(2)12-6-7-19(18,3)15(10-12)24-16(22)5-4-11-8-13(20)17(23)14(21)9-11/h4-5,8-9,12,15,20-21,23H,6-7,10H2,1-3H3/b5-4+/t12?,15?,19-/m1/s1
InChIKeyIMMWANKYSKQCQN-UOAQAXRFSA-N
XLogP3.57
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Bornyl caffeate
CID 5477248
Bornyl ferulate
CID 5315483
Isopulegone caffeate
CID 18406287
3,4,5-Trihydroxycinnamic acid decyl ester
CID 122183243
[(1R,6R,7R,8S)-2,2,6-trimethyl-11-methylidene-8-tricyclo[5.2.2.01,6]undecanyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 18502828
phenethyl (E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoate
CID 6293958
Naviculyl Caffeate
CID 5471279
(-)-Bornyl ferulate
CID 98642978
phenethyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate
CID 5468520
[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44452404
ethyl (E)-3-[4-[(E)-2-(3,4,5-trihydroxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 137635295
ethyl (E)-3-[3-[(E)-2-(3,4,5-trihydroxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 137659309

Frequently Asked Questions

What is the IUPAC name of [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate?
The IUPAC name of [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate (CID 24882417) is [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate is CC1(C)C2CC[C@]1(C)C(OC(=O)/C=C/c1cc(O)c(O)c(O)c1)C2.
What is the InChIKey of [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate?
The InChIKey is IMMWANKYSKQCQN-UOAQAXRFSA-N. The full InChI is InChI=1S/C19H24O5/c1-18(2)12-6-7-19(18,3)15(10-12)24-16(22)5-4-11-8-13(20)17(23)14(21)9-11/h4-5,8-9,12,15,20-21,23H,6-7,10H2,1-3H3/b5-4+/t12?,15?,19-/m1/s1.
What are the key properties of [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate?
[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate has a molecular weight of 332.40 g/mol, XLogP of 3.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 24882417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).