(1S,5R,8R)-1,3,5-trimethyl-8-[(3E,5E)-2-oxohepta-3,5-dienyl]-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione

C20H24O5 — CID 170988537

IUPAC(1S,5R,8R)-1,3,5-trimethyl-8-[(3E,5E)-2-oxohepta-3,5-dienyl]-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione
SMILESC/C=C/C=C/C(=O)C[C@@H]1[C@]2(C)C(=O)O[C@@]1(C)C(=O)C(C)=C2CC(C)=O
InChIInChI=1S/C20H24O5/c1-6-7-8-9-14(22)11-16-19(4)15(10-12(2)21)13(3)17(23)20(16,5)25-18(19)24/h6-9,16H,10-11H2,1-5H3/b7-6+,9-8+/t16-,19-,20-/m1/s1
InChIKeyCDKVKADDNJZMFN-UEMPZYIDSA-N
MW344.41 g/mol
LogP2.89
Rot. Bonds6

About (1S,5R,8R)-1,3,5-trimethyl-8-[(3E,5E)-2-oxohepta-3,5-dienyl]-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione

(1S,5R,8R)-1,3,5-trimethyl-8-[(3E,5E)-2-oxohepta-3,5-dienyl]-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione (PubChem CID 170988537) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (1S,5R,8R)-1,3,5-trimethyl-8-[(3E,5E)-2-oxohepta-3,5-dienyl]-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione.

Molecular Properties

Compound Name(1S,5R,8R)-1,3,5-trimethyl-8-[(3E,5E)-2-oxohepta-3,5-dienyl]-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione
PubChem CID170988537
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(1S,5R,8R)-1,3,5-trimethyl-8-[(3E,5E)-2-oxohepta-3,5-dienyl]-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione
SMILESC/C=C/C=C/C(=O)C[C@@H]1[C@]2(C)C(=O)O[C@@]1(C)C(=O)C(C)=C2CC(C)=O
InChIInChI=1S/C20H24O5/c1-6-7-8-9-14(22)11-16-19(4)15(10-12(2)21)13(3)17(23)20(16,5)25-18(19)24/h6-9,16H,10-11H2,1-5H3/b7-6+,9-8+/t16-,19-,20-/m1/s1
InChIKeyCDKVKADDNJZMFN-UEMPZYIDSA-N
XLogP2.89
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1S,5R,8R)-1,3,5-trimethyl-8-[(3E,5E)-2-oxohepta-3,5-dienyl]-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione 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,5R,8R)-1,3,5-trimethyl-8-[(3E,5E)-2-oxohepta-3,5-dienyl]-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione?
The IUPAC name of (1S,5R,8R)-1,3,5-trimethyl-8-[(3E,5E)-2-oxohepta-3,5-dienyl]-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione (CID 170988537) is (1S,5R,8R)-1,3,5-trimethyl-8-[(3E,5E)-2-oxohepta-3,5-dienyl]-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione.
What is the SMILES notation for (1S,5R,8R)-1,3,5-trimethyl-8-[(3E,5E)-2-oxohepta-3,5-dienyl]-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione?
The canonical SMILES for (1S,5R,8R)-1,3,5-trimethyl-8-[(3E,5E)-2-oxohepta-3,5-dienyl]-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione is C/C=C/C=C/C(=O)C[C@@H]1[C@]2(C)C(=O)O[C@@]1(C)C(=O)C(C)=C2CC(C)=O.
What is the InChIKey of (1S,5R,8R)-1,3,5-trimethyl-8-[(3E,5E)-2-oxohepta-3,5-dienyl]-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione?
The InChIKey is CDKVKADDNJZMFN-UEMPZYIDSA-N. The full InChI is InChI=1S/C20H24O5/c1-6-7-8-9-14(22)11-16-19(4)15(10-12(2)21)13(3)17(23)20(16,5)25-18(19)24/h6-9,16H,10-11H2,1-5H3/b7-6+,9-8+/t16-,19-,20-/m1/s1.
What are the key properties of (1S,5R,8R)-1,3,5-trimethyl-8-[(3E,5E)-2-oxohepta-3,5-dienyl]-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione?
(1S,5R,8R)-1,3,5-trimethyl-8-[(3E,5E)-2-oxohepta-3,5-dienyl]-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione has a molecular weight of 344.41 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8R)-1,3,5-trimethyl-8-[(3E,5E)-2-oxohepta-3,5-dienyl]-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione is sourced from PubChem (CID 170988537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).