(1S,2E,6S,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one

C20H28O3 — CID 162947400

IUPAC(1S,2E,6S,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
SMILESCC1=C2CC/C(C)=C/CC[C@@]3(C)O[C@H]3CC/C(C)=C/[C@@H]2OC1=O
InChIInChI=1S/C20H28O3/c1-13-6-5-11-20(4)18(23-20)10-8-14(2)12-17-16(9-7-13)15(3)19(21)22-17/h6,12,17-18H,5,7-11H2,1-4H3/b13-6+,14-12+/t17-,18-,20+/m0/s1
InChIKeyCGAKBBMRMLAYMY-LZKPFJJBSA-N
MW316.44 g/mol
LogP4.63
Rot. Bonds

About (1S,2E,6S,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one

(1S,2E,6S,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one (PubChem CID 162947400) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,2E,6S,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one.

Molecular Properties

Compound Name(1S,2E,6S,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
PubChem CID162947400
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1S,2E,6S,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
SMILESCC1=C2CC/C(C)=C/CC[C@@]3(C)O[C@H]3CC/C(C)=C/[C@@H]2OC1=O
InChIInChI=1S/C20H28O3/c1-13-6-5-11-20(4)18(23-20)10-8-14(2)12-17-16(9-7-13)15(3)19(21)22-17/h6,12,17-18H,5,7-11H2,1-4H3/b13-6+,14-12+/t17-,18-,20+/m0/s1
InChIKeyCGAKBBMRMLAYMY-LZKPFJJBSA-N
XLogP4.63
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
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,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-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,2E,6S,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one?
The IUPAC name of (1S,2E,6S,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one (CID 162947400) is (1S,2E,6S,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one.
What is the SMILES notation for (1S,2E,6S,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one?
The canonical SMILES for (1S,2E,6S,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one is CC1=C2CC/C(C)=C/CC[C@@]3(C)O[C@H]3CC/C(C)=C/[C@@H]2OC1=O.
What is the InChIKey of (1S,2E,6S,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one?
The InChIKey is CGAKBBMRMLAYMY-LZKPFJJBSA-N. The full InChI is InChI=1S/C20H28O3/c1-13-6-5-11-20(4)18(23-20)10-8-14(2)12-17-16(9-7-13)15(3)19(21)22-17/h6,12,17-18H,5,7-11H2,1-4H3/b13-6+,14-12+/t17-,18-,20+/m0/s1.
What are the key properties of (1S,2E,6S,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one?
(1S,2E,6S,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one has a molecular weight of 316.44 g/mol, XLogP of 4.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,6S,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one is sourced from PubChem (CID 162947400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).