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

C24H28O5 — CID 134552071

IUPAC1,3,5-trimethyl-2,8-bis[(3E,5E)-2-oxohepta-3,5-dienyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione
SMILESC/C=C/C=C/C(=O)CC1=C(C)C(=O)C2(C)OC(=O)C1(C)C2CC(=O)/C=C/C=C/C
InChIInChI=1S/C24H28O5/c1-6-8-10-12-17(25)14-19-16(3)21(27)24(5)20(23(19,4)22(28)29-24)15-18(26)13-11-9-7-2/h6-13,20H,14-15H2,1-5H3/b8-6+,9-7+,12-10+,13-11+
InChIKeyMQYHPTFEDLOBGS-LZBUJHLNSA-N
MW396.48 g/mol
LogP4.01
Rot. Bonds8

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

1,3,5-trimethyl-2,8-bis[(3E,5E)-2-oxohepta-3,5-dienyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione (PubChem CID 134552071) has the molecular formula C24H28O5 and a molecular weight of 396.48 g/mol. Its IUPAC name is 1,3,5-trimethyl-2,8-bis[(3E,5E)-2-oxohepta-3,5-dienyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione.

Molecular Properties

Compound Name1,3,5-trimethyl-2,8-bis[(3E,5E)-2-oxohepta-3,5-dienyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione
PubChem CID134552071
Molecular FormulaC24H28O5
Molecular Weight396.48 g/mol
Exact Mass396.19
IUPAC Name1,3,5-trimethyl-2,8-bis[(3E,5E)-2-oxohepta-3,5-dienyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione
SMILESC/C=C/C=C/C(=O)CC1=C(C)C(=O)C2(C)OC(=O)C1(C)C2CC(=O)/C=C/C=C/C
InChIInChI=1S/C24H28O5/c1-6-8-10-12-17(25)14-19-16(3)21(27)24(5)20(23(19,4)22(28)29-24)15-18(26)13-11-9-7-2/h6-13,20H,14-15H2,1-5H3/b8-6+,9-7+,12-10+,13-11+
InChIKeyMQYHPTFEDLOBGS-LZBUJHLNSA-N
XLogP4.01
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.01
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-2,8-bis[(3E,5E)-2-oxohepta-3,5-dienyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione?
The IUPAC name of 1,3,5-trimethyl-2,8-bis[(3E,5E)-2-oxohepta-3,5-dienyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione (CID 134552071) is 1,3,5-trimethyl-2,8-bis[(3E,5E)-2-oxohepta-3,5-dienyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione.
What is the SMILES notation for 1,3,5-trimethyl-2,8-bis[(3E,5E)-2-oxohepta-3,5-dienyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione?
The canonical SMILES for 1,3,5-trimethyl-2,8-bis[(3E,5E)-2-oxohepta-3,5-dienyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione is C/C=C/C=C/C(=O)CC1=C(C)C(=O)C2(C)OC(=O)C1(C)C2CC(=O)/C=C/C=C/C.
What is the InChIKey of 1,3,5-trimethyl-2,8-bis[(3E,5E)-2-oxohepta-3,5-dienyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione?
The InChIKey is MQYHPTFEDLOBGS-LZBUJHLNSA-N. The full InChI is InChI=1S/C24H28O5/c1-6-8-10-12-17(25)14-19-16(3)21(27)24(5)20(23(19,4)22(28)29-24)15-18(26)13-11-9-7-2/h6-13,20H,14-15H2,1-5H3/b8-6+,9-7+,12-10+,13-11+.
What are the key properties of 1,3,5-trimethyl-2,8-bis[(3E,5E)-2-oxohepta-3,5-dienyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione?
1,3,5-trimethyl-2,8-bis[(3E,5E)-2-oxohepta-3,5-dienyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione has a molecular weight of 396.48 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-2,8-bis[(3E,5E)-2-oxohepta-3,5-dienyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione is sourced from PubChem (CID 134552071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).