(1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylic acid

C21H30O4 — CID 46881214

IUPAC(1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylic acid
SMILESCC1=C2CC/C(C(=O)O)=C\CC[C@]3(C)O[C@H]3CC/C(C)=C/[C@]2(C)OC1
InChIInChI=1S/C21H30O4/c1-14-7-10-18-20(3,25-18)11-5-6-16(19(22)23)8-9-17-15(2)13-24-21(17,4)12-14/h6,12,18H,5,7-11,13H2,1-4H3,(H,22,23)/b14-12+,16-6+/t18-,20-,21-/m0/s1
InChIKeyHUOMKQZAMCFINY-RETLBYDRSA-N
MW346.47 g/mol
LogP4.56
Rot. Bonds1

About (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylic acid

(1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylic acid (PubChem CID 46881214) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylic acid.

Molecular Properties

Compound Name(1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylic acid
PubChem CID46881214
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylic acid
SMILESCC1=C2CC/C(C(=O)O)=C\CC[C@]3(C)O[C@H]3CC/C(C)=C/[C@]2(C)OC1
InChIInChI=1S/C21H30O4/c1-14-7-10-18-20(3,25-18)11-5-6-16(19(22)23)8-9-17-15(2)13-24-21(17,4)12-14/h6,12,18H,5,7-11,13H2,1-4H3,(H,22,23)/b14-12+,16-6+/t18-,20-,21-/m0/s1
InChIKeyHUOMKQZAMCFINY-RETLBYDRSA-N
XLogP4.56
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylic acid?
The IUPAC name of (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylic acid (CID 46881214) is (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylic acid.
What is the SMILES notation for (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylic acid?
The canonical SMILES for (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylic acid is CC1=C2CC/C(C(=O)O)=C\CC[C@]3(C)O[C@H]3CC/C(C)=C/[C@]2(C)OC1.
What is the InChIKey of (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylic acid?
The InChIKey is HUOMKQZAMCFINY-RETLBYDRSA-N. The full InChI is InChI=1S/C21H30O4/c1-14-7-10-18-20(3,25-18)11-5-6-16(19(22)23)8-9-17-15(2)13-24-21(17,4)12-14/h6,12,18H,5,7-11,13H2,1-4H3,(H,22,23)/b14-12+,16-6+/t18-,20-,21-/m0/s1.
What are the key properties of (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylic acid?
(1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylic acid has a molecular weight of 346.47 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylic acid is sourced from PubChem (CID 46881214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).