3-[(1R,4R,5R,6S,9S)-10-(ethoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid

C22H34O4 — CID 122179738

IUPAC3-[(1R,4R,5R,6S,9S)-10-(ethoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid
SMILESC=C(C)[C@H]1CC[C@@]23C[C@H](CC[C@H]2[C@]1(C)CCC(=O)O)C(COCC)C3=O
InChIInChI=1S/C22H34O4/c1-5-26-13-16-15-6-7-18-21(4,10-9-19(23)24)17(14(2)3)8-11-22(18,12-15)20(16)25/h15-18H,2,5-13H2,1,3-4H3,(H,23,24)/t15-,16?,17+,18-,21+,22+/m0/s1
InChIKeyGGLKAAQUOZUMSR-WHRWCXQTSA-N
MW362.51 g/mol
LogP4.48
Rot. Bonds7

About 3-[(1R,4R,5R,6S,9S)-10-(ethoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid

3-[(1R,4R,5R,6S,9S)-10-(ethoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid (PubChem CID 122179738) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 3-[(1R,4R,5R,6S,9S)-10-(ethoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,4R,5R,6S,9S)-10-(ethoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid
PubChem CID122179738
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name3-[(1R,4R,5R,6S,9S)-10-(ethoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid
SMILESC=C(C)[C@H]1CC[C@@]23C[C@H](CC[C@H]2[C@]1(C)CCC(=O)O)C(COCC)C3=O
InChIInChI=1S/C22H34O4/c1-5-26-13-16-15-6-7-18-21(4,10-9-19(23)24)17(14(2)3)8-11-22(18,12-15)20(16)25/h15-18H,2,5-13H2,1,3-4H3,(H,23,24)/t15-,16?,17+,18-,21+,22+/m0/s1
InChIKeyGGLKAAQUOZUMSR-WHRWCXQTSA-N
XLogP4.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4R,5R,6S,9S)-10-(ethoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid?
The IUPAC name of 3-[(1R,4R,5R,6S,9S)-10-(ethoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid (CID 122179738) is 3-[(1R,4R,5R,6S,9S)-10-(ethoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid.
What is the SMILES notation for 3-[(1R,4R,5R,6S,9S)-10-(ethoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid?
The canonical SMILES for 3-[(1R,4R,5R,6S,9S)-10-(ethoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid is C=C(C)[C@H]1CC[C@@]23C[C@H](CC[C@H]2[C@]1(C)CCC(=O)O)C(COCC)C3=O.
What is the InChIKey of 3-[(1R,4R,5R,6S,9S)-10-(ethoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid?
The InChIKey is GGLKAAQUOZUMSR-WHRWCXQTSA-N. The full InChI is InChI=1S/C22H34O4/c1-5-26-13-16-15-6-7-18-21(4,10-9-19(23)24)17(14(2)3)8-11-22(18,12-15)20(16)25/h15-18H,2,5-13H2,1,3-4H3,(H,23,24)/t15-,16?,17+,18-,21+,22+/m0/s1.
What are the key properties of 3-[(1R,4R,5R,6S,9S)-10-(ethoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid?
3-[(1R,4R,5R,6S,9S)-10-(ethoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid has a molecular weight of 362.51 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,4R,5R,6S,9S)-10-(ethoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid is sourced from PubChem (CID 122179738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).