(1E,5S,7S,10R,11Z,13E,17Z)-7-ethyl-8,10,14-trimethyl-3,23-dioxo-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-12-carboxylic acid

C27H30O6 — CID 156582809

IUPAC(1E,5S,7S,10R,11Z,13E,17Z)-7-ethyl-8,10,14-trimethyl-3,23-dioxo-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-12-carboxylic acid
SMILESCC[C@H]1C[C@]23OC(=O)/C(=C4/C=C/C(=C/CC/C(C)=C\C(C(=O)O)=C/[C@@]2(C)C=C1C)CO4)C3=O
InChIInChI=1S/C27H30O6/c1-5-19-14-27-23(28)22(25(31)33-27)21-10-9-18(15-32-21)8-6-7-16(2)11-20(24(29)30)13-26(27,4)12-17(19)3/h8-13,19H,5-7,14-15H2,1-4H3,(H,29,30)/b16-11-,18-8-,20-13+,22-21-/t19-,26+,27+/m0/s1
InChIKeyDNNOTJJIUPAROP-VSZYBWNGSA-N
MW450.53 g/mol
LogP4.75
Rot. Bonds2

About (1E,5S,7S,10R,11Z,13E,17Z)-7-ethyl-8,10,14-trimethyl-3,23-dioxo-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-12-carboxylic acid

(1E,5S,7S,10R,11Z,13E,17Z)-7-ethyl-8,10,14-trimethyl-3,23-dioxo-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-12-carboxylic acid (PubChem CID 156582809) has the molecular formula C27H30O6 and a molecular weight of 450.53 g/mol. Its IUPAC name is (1E,5S,7S,10R,11Z,13E,17Z)-7-ethyl-8,10,14-trimethyl-3,23-dioxo-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-12-carboxylic acid.

Molecular Properties

Compound Name(1E,5S,7S,10R,11Z,13E,17Z)-7-ethyl-8,10,14-trimethyl-3,23-dioxo-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-12-carboxylic acid
PubChem CID156582809
Molecular FormulaC27H30O6
Molecular Weight450.53 g/mol
Exact Mass450.20
IUPAC Name(1E,5S,7S,10R,11Z,13E,17Z)-7-ethyl-8,10,14-trimethyl-3,23-dioxo-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-12-carboxylic acid
SMILESCC[C@H]1C[C@]23OC(=O)/C(=C4/C=C/C(=C/CC/C(C)=C\C(C(=O)O)=C/[C@@]2(C)C=C1C)CO4)C3=O
InChIInChI=1S/C27H30O6/c1-5-19-14-27-23(28)22(25(31)33-27)21-10-9-18(15-32-21)8-6-7-16(2)11-20(24(29)30)13-26(27,4)12-17(19)3/h8-13,19H,5-7,14-15H2,1-4H3,(H,29,30)/b16-11-,18-8-,20-13+,22-21-/t19-,26+,27+/m0/s1
InChIKeyDNNOTJJIUPAROP-VSZYBWNGSA-N
XLogP4.75
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1E,5S,7S,10R,11Z,13E,17Z)-7-ethyl-8,10,14-trimethyl-3,23-dioxo-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-12-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,5S,7S,10R,11Z,13E,17Z)-7-ethyl-8,10,14-trimethyl-3,23-dioxo-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-12-carboxylic acid?
The IUPAC name of (1E,5S,7S,10R,11Z,13E,17Z)-7-ethyl-8,10,14-trimethyl-3,23-dioxo-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-12-carboxylic acid (CID 156582809) is (1E,5S,7S,10R,11Z,13E,17Z)-7-ethyl-8,10,14-trimethyl-3,23-dioxo-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-12-carboxylic acid.
What is the SMILES notation for (1E,5S,7S,10R,11Z,13E,17Z)-7-ethyl-8,10,14-trimethyl-3,23-dioxo-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-12-carboxylic acid?
The canonical SMILES for (1E,5S,7S,10R,11Z,13E,17Z)-7-ethyl-8,10,14-trimethyl-3,23-dioxo-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-12-carboxylic acid is CC[C@H]1C[C@]23OC(=O)/C(=C4/C=C/C(=C/CC/C(C)=C\C(C(=O)O)=C/[C@@]2(C)C=C1C)CO4)C3=O.
What is the InChIKey of (1E,5S,7S,10R,11Z,13E,17Z)-7-ethyl-8,10,14-trimethyl-3,23-dioxo-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-12-carboxylic acid?
The InChIKey is DNNOTJJIUPAROP-VSZYBWNGSA-N. The full InChI is InChI=1S/C27H30O6/c1-5-19-14-27-23(28)22(25(31)33-27)21-10-9-18(15-32-21)8-6-7-16(2)11-20(24(29)30)13-26(27,4)12-17(19)3/h8-13,19H,5-7,14-15H2,1-4H3,(H,29,30)/b16-11-,18-8-,20-13+,22-21-/t19-,26+,27+/m0/s1.
What are the key properties of (1E,5S,7S,10R,11Z,13E,17Z)-7-ethyl-8,10,14-trimethyl-3,23-dioxo-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-12-carboxylic acid?
(1E,5S,7S,10R,11Z,13E,17Z)-7-ethyl-8,10,14-trimethyl-3,23-dioxo-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-12-carboxylic acid has a molecular weight of 450.53 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5S,7S,10R,11Z,13E,17Z)-7-ethyl-8,10,14-trimethyl-3,23-dioxo-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-12-carboxylic acid is sourced from PubChem (CID 156582809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).