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

C24H30O5 — CID 139585252

IUPAC(1R,5S,8R)-1,3,5-trimethyl-2-[(3E,5E)-2-oxohepta-3,5-dienyl]-8-[(E)-2-oxohept-5-enyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione
SMILESC/C=C/C=C/C(=O)CC1=C(C)C(=O)[C@@]2(C)OC(=O)[C@]1(C)[C@H]2CC(=O)CC/C=C/C
InChIInChI=1S/C24H30O5/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/h6-10,12,20H,11,13-15H2,1-5H3/b8-6+,9-7+,12-10+/t20-,23+,24+/m1/s1
InChIKeyARDVREJTYZXHCH-NIBOASBDSA-N
MW398.50 g/mol
LogP4.23
Rot. Bonds9

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

(1R,5S,8R)-1,3,5-trimethyl-2-[(3E,5E)-2-oxohepta-3,5-dienyl]-8-[(E)-2-oxohept-5-enyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione (PubChem CID 139585252) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is (1R,5S,8R)-1,3,5-trimethyl-2-[(3E,5E)-2-oxohepta-3,5-dienyl]-8-[(E)-2-oxohept-5-enyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione.

Molecular Properties

Compound Name(1R,5S,8R)-1,3,5-trimethyl-2-[(3E,5E)-2-oxohepta-3,5-dienyl]-8-[(E)-2-oxohept-5-enyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione
PubChem CID139585252
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name(1R,5S,8R)-1,3,5-trimethyl-2-[(3E,5E)-2-oxohepta-3,5-dienyl]-8-[(E)-2-oxohept-5-enyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione
SMILESC/C=C/C=C/C(=O)CC1=C(C)C(=O)[C@@]2(C)OC(=O)[C@]1(C)[C@H]2CC(=O)CC/C=C/C
InChIInChI=1S/C24H30O5/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/h6-10,12,20H,11,13-15H2,1-5H3/b8-6+,9-7+,12-10+/t20-,23+,24+/m1/s1
InChIKeyARDVREJTYZXHCH-NIBOASBDSA-N
XLogP4.23
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (1R,5S,8R)-1,3,5-trimethyl-2-[(3E,5E)-2-oxohepta-3,5-dienyl]-8-[(E)-2-oxohept-5-enyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione?
The IUPAC name of (1R,5S,8R)-1,3,5-trimethyl-2-[(3E,5E)-2-oxohepta-3,5-dienyl]-8-[(E)-2-oxohept-5-enyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione (CID 139585252) is (1R,5S,8R)-1,3,5-trimethyl-2-[(3E,5E)-2-oxohepta-3,5-dienyl]-8-[(E)-2-oxohept-5-enyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione.
What is the SMILES notation for (1R,5S,8R)-1,3,5-trimethyl-2-[(3E,5E)-2-oxohepta-3,5-dienyl]-8-[(E)-2-oxohept-5-enyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione?
The canonical SMILES for (1R,5S,8R)-1,3,5-trimethyl-2-[(3E,5E)-2-oxohepta-3,5-dienyl]-8-[(E)-2-oxohept-5-enyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione is C/C=C/C=C/C(=O)CC1=C(C)C(=O)[C@@]2(C)OC(=O)[C@]1(C)[C@H]2CC(=O)CC/C=C/C.
What is the InChIKey of (1R,5S,8R)-1,3,5-trimethyl-2-[(3E,5E)-2-oxohepta-3,5-dienyl]-8-[(E)-2-oxohept-5-enyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione?
The InChIKey is ARDVREJTYZXHCH-NIBOASBDSA-N. The full InChI is InChI=1S/C24H30O5/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/h6-10,12,20H,11,13-15H2,1-5H3/b8-6+,9-7+,12-10+/t20-,23+,24+/m1/s1.
What are the key properties of (1R,5S,8R)-1,3,5-trimethyl-2-[(3E,5E)-2-oxohepta-3,5-dienyl]-8-[(E)-2-oxohept-5-enyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione?
(1R,5S,8R)-1,3,5-trimethyl-2-[(3E,5E)-2-oxohepta-3,5-dienyl]-8-[(E)-2-oxohept-5-enyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione has a molecular weight of 398.50 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8R)-1,3,5-trimethyl-2-[(3E,5E)-2-oxohepta-3,5-dienyl]-8-[(E)-2-oxohept-5-enyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione is sourced from PubChem (CID 139585252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).