(4S,6R,9E,13E,15S)-6,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one

C20H28O3 — CID 90677400

IUPAC(4S,6R,9E,13E,15S)-6,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one
SMILESCC1=C2CC[C@@H]3O[C@]3(C)CC/C(C)=C/CC/C(C)=C/[C@@H]2OC1=O
InChIInChI=1S/C20H28O3/c1-13-6-5-7-14(2)12-17-16(15(3)19(21)22-17)8-9-18-20(4,23-18)11-10-13/h6,12,17-18H,5,7-11H2,1-4H3/b13-6+,14-12+/t17-,18-,20+/m0/s1
InChIKeyGDSSWAUZMYSHTF-LZKPFJJBSA-N
MW316.44 g/mol
LogP4.63
Rot. Bonds

About (4S,6R,9E,13E,15S)-6,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one

(4S,6R,9E,13E,15S)-6,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one (PubChem CID 90677400) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (4S,6R,9E,13E,15S)-6,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one.

Molecular Properties

Compound Name(4S,6R,9E,13E,15S)-6,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one
PubChem CID90677400
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(4S,6R,9E,13E,15S)-6,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one
SMILESCC1=C2CC[C@@H]3O[C@]3(C)CC/C(C)=C/CC/C(C)=C/[C@@H]2OC1=O
InChIInChI=1S/C20H28O3/c1-13-6-5-7-14(2)12-17-16(15(3)19(21)22-17)8-9-18-20(4,23-18)11-10-13/h6,12,17-18H,5,7-11H2,1-4H3/b13-6+,14-12+/t17-,18-,20+/m0/s1
InChIKeyGDSSWAUZMYSHTF-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 (4S,6R,9E,13E,15S)-6,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6R,9E,13E,15S)-6,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one?
The IUPAC name of (4S,6R,9E,13E,15S)-6,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one (CID 90677400) is (4S,6R,9E,13E,15S)-6,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one.
What is the SMILES notation for (4S,6R,9E,13E,15S)-6,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one?
The canonical SMILES for (4S,6R,9E,13E,15S)-6,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one is CC1=C2CC[C@@H]3O[C@]3(C)CC/C(C)=C/CC/C(C)=C/[C@@H]2OC1=O.
What is the InChIKey of (4S,6R,9E,13E,15S)-6,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one?
The InChIKey is GDSSWAUZMYSHTF-LZKPFJJBSA-N. The full InChI is InChI=1S/C20H28O3/c1-13-6-5-7-14(2)12-17-16(15(3)19(21)22-17)8-9-18-20(4,23-18)11-10-13/h6,12,17-18H,5,7-11H2,1-4H3/b13-6+,14-12+/t17-,18-,20+/m0/s1.
What are the key properties of (4S,6R,9E,13E,15S)-6,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one?
(4S,6R,9E,13E,15S)-6,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-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 (4S,6R,9E,13E,15S)-6,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one is sourced from PubChem (CID 90677400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).