(1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one

C19H32O4 — CID 11023795

IUPAC(1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one
SMILESC[C@@H]1CCCCCCCCC[C@@H]2OC(C)(C)O[C@H]2/C=C/C(=O)O1
InChIInChI=1S/C19H32O4/c1-15-11-9-7-5-4-6-8-10-12-16-17(13-14-18(20)21-15)23-19(2,3)22-16/h13-17H,4-12H2,1-3H3/b14-13+/t15-,16+,17+/m1/s1
InChIKeyXDCUSTDGOPIYCM-ACWVRRSXSA-N
MW324.46 g/mol
LogP4.52
Rot. Bonds

About (1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one

(1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one (PubChem CID 11023795) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is (1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one.

Molecular Properties

Compound Name(1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one
PubChem CID11023795
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name(1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one
SMILESC[C@@H]1CCCCCCCCC[C@@H]2OC(C)(C)O[C@H]2/C=C/C(=O)O1
InChIInChI=1S/C19H32O4/c1-15-11-9-7-5-4-6-8-10-12-16-17(13-14-18(20)21-15)23-19(2,3)22-16/h13-17H,4-12H2,1-3H3/b14-13+/t15-,16+,17+/m1/s1
InChIKeyXDCUSTDGOPIYCM-ACWVRRSXSA-N
XLogP4.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one?
The IUPAC name of (1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one (CID 11023795) is (1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one.
What is the SMILES notation for (1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one?
The canonical SMILES for (1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one is C[C@@H]1CCCCCCCCC[C@@H]2OC(C)(C)O[C@H]2/C=C/C(=O)O1.
What is the InChIKey of (1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one?
The InChIKey is XDCUSTDGOPIYCM-ACWVRRSXSA-N. The full InChI is InChI=1S/C19H32O4/c1-15-11-9-7-5-4-6-8-10-12-16-17(13-14-18(20)21-15)23-19(2,3)22-16/h13-17H,4-12H2,1-3H3/b14-13+/t15-,16+,17+/m1/s1.
What are the key properties of (1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one?
(1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one has a molecular weight of 324.46 g/mol, XLogP of 4.52, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one is sourced from PubChem (CID 11023795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).