[(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

C24H30O4 — CID 18502828

IUPAC[(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
SMILESC=C1C[C@]23C[C@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@H]1[C@@]2(C)CCCC3(C)C
InChIInChI=1S/C24H30O4/c1-15-13-24-14-19(21(15)23(24,4)11-5-10-22(24,2)3)28-20(27)9-7-16-6-8-17(25)18(26)12-16/h6-9,12,19,21,25-26H,1,5,10-11,13-14H2,2-4H3/b9-7+/t19-,21-,23+,24+/m0/s1
InChIKeySJJGXFWSQSGCFF-CISLXLJXSA-N
MW382.50 g/mol
LogP5.21
Rot. Bonds3

About [(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

[(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 (PubChem CID 18502828) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID18502828
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name[(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
SMILESC=C1C[C@]23C[C@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@H]1[C@@]2(C)CCCC3(C)C
InChIInChI=1S/C24H30O4/c1-15-13-24-14-19(21(15)23(24,4)11-5-10-22(24,2)3)28-20(27)9-7-16-6-8-17(25)18(26)12-16/h6-9,12,19,21,25-26H,1,5,10-11,13-14H2,2-4H3/b9-7+/t19-,21-,23+,24+/m0/s1
InChIKeySJJGXFWSQSGCFF-CISLXLJXSA-N
XLogP5.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

Gamma-Oryzanol
CID 5282164
Estradiol, 17-propionate
CID 19571
Oryzanol C
CID 9920169
Estradiol 17-acetate
CID 6852404
beta-Sitosteryl ferulate
CID 9938436
Oryzanol
CID 6450219
Bornyl caffeate
CID 5477248
Bornyl ferulate
CID 5315483
Pyracrenic acid
CID 6439576
Stigmastanol ferulate
CID 131753037
Oryzanol A
CID 12313778
Bornyl (3,4,5-trihydroxy)-cinnamate
CID 24882417

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C[C@]23C[C@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@H]1[C@@]2(C)CCCC3(C)C.
What is the InChIKey of [(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?
The InChIKey is SJJGXFWSQSGCFF-CISLXLJXSA-N. The full InChI is InChI=1S/C24H30O4/c1-15-13-24-14-19(21(15)23(24,4)11-5-10-22(24,2)3)28-20(27)9-7-16-6-8-17(25)18(26)12-16/h6-9,12,19,21,25-26H,1,5,10-11,13-14H2,2-4H3/b9-7+/t19-,21-,23+,24+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 382.50 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 18502828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).