(1S,5S,11S,13E)-11,15,17,17-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one

C20H26O3 — CID 162401118

IUPAC(1S,5S,11S,13E)-11,15,17,17-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one
SMILESCC1=CC(C)(C)[C@@]23C/C1=C\C[C@]1(C)CCCC=C1[C@@H]2OC(=O)O3
InChIInChI=1S/C20H26O3/c1-13-11-18(2,3)20-12-14(13)8-10-19(4)9-6-5-7-15(19)16(20)22-17(21)23-20/h7-8,11,16H,5-6,9-10,12H2,1-4H3/b14-8+/t16-,19-,20+/m0/s1
InChIKeyZOPPLFBBSISFCD-YQSVWAMRSA-N
MW314.43 g/mol
LogP5.08
Rot. Bonds

About (1S,5S,11S,13E)-11,15,17,17-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one

(1S,5S,11S,13E)-11,15,17,17-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one (PubChem CID 162401118) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (1S,5S,11S,13E)-11,15,17,17-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one.

Molecular Properties

Compound Name(1S,5S,11S,13E)-11,15,17,17-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one
PubChem CID162401118
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(1S,5S,11S,13E)-11,15,17,17-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one
SMILESCC1=CC(C)(C)[C@@]23C/C1=C\C[C@]1(C)CCCC=C1[C@@H]2OC(=O)O3
InChIInChI=1S/C20H26O3/c1-13-11-18(2,3)20-12-14(13)8-10-19(4)9-6-5-7-15(19)16(20)22-17(21)23-20/h7-8,11,16H,5-6,9-10,12H2,1-4H3/b14-8+/t16-,19-,20+/m0/s1
InChIKeyZOPPLFBBSISFCD-YQSVWAMRSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.43
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5S,11S,13E)-11,15,17,17-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5S,11S,13E)-11,15,17,17-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one?
The IUPAC name of (1S,5S,11S,13E)-11,15,17,17-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one (CID 162401118) is (1S,5S,11S,13E)-11,15,17,17-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one.
What is the SMILES notation for (1S,5S,11S,13E)-11,15,17,17-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one?
The canonical SMILES for (1S,5S,11S,13E)-11,15,17,17-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one is CC1=CC(C)(C)[C@@]23C/C1=C\C[C@]1(C)CCCC=C1[C@@H]2OC(=O)O3.
What is the InChIKey of (1S,5S,11S,13E)-11,15,17,17-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one?
The InChIKey is ZOPPLFBBSISFCD-YQSVWAMRSA-N. The full InChI is InChI=1S/C20H26O3/c1-13-11-18(2,3)20-12-14(13)8-10-19(4)9-6-5-7-15(19)16(20)22-17(21)23-20/h7-8,11,16H,5-6,9-10,12H2,1-4H3/b14-8+/t16-,19-,20+/m0/s1.
What are the key properties of (1S,5S,11S,13E)-11,15,17,17-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one?
(1S,5S,11S,13E)-11,15,17,17-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one has a molecular weight of 314.43 g/mol, XLogP of 5.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,11S,13E)-11,15,17,17-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one is sourced from PubChem (CID 162401118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).