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

C24H30O6 — CID 170988614

IUPAC(1R,5S,8R)-2-[(3E,5E)-7-hydroxy-2-oxohepta-3,5-dienyl]-1,3,5-trimethyl-8-[(E)-2-oxohept-5-enyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione
SMILESC/C=C/CCC(=O)C[C@@H]1[C@@]2(C)C(=O)O[C@]1(C)C(=O)C(C)=C2CC(=O)/C=C/C=C/CO
InChIInChI=1S/C24H30O6/c1-5-6-8-11-18(27)15-20-23(3)19(14-17(26)12-9-7-10-13-25)16(2)21(28)24(20,4)30-22(23)29/h5-7,9-10,12,20,25H,8,11,13-15H2,1-4H3/b6-5+,10-7+,12-9+/t20-,23+,24+/m1/s1
InChIKeyVKORGSCQZWLHFK-IAPHUFFGSA-N
MW414.50 g/mol
LogP3.20
Rot. Bonds10

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

(1R,5S,8R)-2-[(3E,5E)-7-hydroxy-2-oxohepta-3,5-dienyl]-1,3,5-trimethyl-8-[(E)-2-oxohept-5-enyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione (PubChem CID 170988614) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is (1R,5S,8R)-2-[(3E,5E)-7-hydroxy-2-oxohepta-3,5-dienyl]-1,3,5-trimethyl-8-[(E)-2-oxohept-5-enyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione.

Molecular Properties

Compound Name(1R,5S,8R)-2-[(3E,5E)-7-hydroxy-2-oxohepta-3,5-dienyl]-1,3,5-trimethyl-8-[(E)-2-oxohept-5-enyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione
PubChem CID170988614
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name(1R,5S,8R)-2-[(3E,5E)-7-hydroxy-2-oxohepta-3,5-dienyl]-1,3,5-trimethyl-8-[(E)-2-oxohept-5-enyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione
SMILESC/C=C/CCC(=O)C[C@@H]1[C@@]2(C)C(=O)O[C@]1(C)C(=O)C(C)=C2CC(=O)/C=C/C=C/CO
InChIInChI=1S/C24H30O6/c1-5-6-8-11-18(27)15-20-23(3)19(14-17(26)12-9-7-10-13-25)16(2)21(28)24(20,4)30-22(23)29/h5-7,9-10,12,20,25H,8,11,13-15H2,1-4H3/b6-5+,10-7+,12-9+/t20-,23+,24+/m1/s1
InChIKeyVKORGSCQZWLHFK-IAPHUFFGSA-N
XLogP3.20
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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

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Related Compounds

(1R,5S,8R)-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 11795046
Dihydrotrichodermolide
CID 139585252
(5S)-7,9-ditert-butyl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione
CID 102100747
Stasorbicillinoid C
CID 170988537
Trichodermolide C
CID 170990251
Trichodermolide D
CID 170990252
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
CID 163885201
CID 163885201
7-(2-Ethoxycarbonyl-2,6-dimethyl-5-oxocyclohexyl)-5-methylhepta-2,4,6-trienoic acid
CID 20981624
ethyl 2-[(E)-3-hydroxybut-1-enyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 23266610
ethyl 2-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 23266991
methyl (1S)-2-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 56600908

Frequently Asked Questions

What is the IUPAC name of (1R,5S,8R)-2-[(3E,5E)-7-hydroxy-2-oxohepta-3,5-dienyl]-1,3,5-trimethyl-8-[(E)-2-oxohept-5-enyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione?
The IUPAC name of (1R,5S,8R)-2-[(3E,5E)-7-hydroxy-2-oxohepta-3,5-dienyl]-1,3,5-trimethyl-8-[(E)-2-oxohept-5-enyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione (CID 170988614) is (1R,5S,8R)-2-[(3E,5E)-7-hydroxy-2-oxohepta-3,5-dienyl]-1,3,5-trimethyl-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)-2-[(3E,5E)-7-hydroxy-2-oxohepta-3,5-dienyl]-1,3,5-trimethyl-8-[(E)-2-oxohept-5-enyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione?
The canonical SMILES for (1R,5S,8R)-2-[(3E,5E)-7-hydroxy-2-oxohepta-3,5-dienyl]-1,3,5-trimethyl-8-[(E)-2-oxohept-5-enyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione is C/C=C/CCC(=O)C[C@@H]1[C@@]2(C)C(=O)O[C@]1(C)C(=O)C(C)=C2CC(=O)/C=C/C=C/CO.
What is the InChIKey of (1R,5S,8R)-2-[(3E,5E)-7-hydroxy-2-oxohepta-3,5-dienyl]-1,3,5-trimethyl-8-[(E)-2-oxohept-5-enyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione?
The InChIKey is VKORGSCQZWLHFK-IAPHUFFGSA-N. The full InChI is InChI=1S/C24H30O6/c1-5-6-8-11-18(27)15-20-23(3)19(14-17(26)12-9-7-10-13-25)16(2)21(28)24(20,4)30-22(23)29/h5-7,9-10,12,20,25H,8,11,13-15H2,1-4H3/b6-5+,10-7+,12-9+/t20-,23+,24+/m1/s1.
What are the key properties of (1R,5S,8R)-2-[(3E,5E)-7-hydroxy-2-oxohepta-3,5-dienyl]-1,3,5-trimethyl-8-[(E)-2-oxohept-5-enyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione?
(1R,5S,8R)-2-[(3E,5E)-7-hydroxy-2-oxohepta-3,5-dienyl]-1,3,5-trimethyl-8-[(E)-2-oxohept-5-enyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione has a molecular weight of 414.50 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8R)-2-[(3E,5E)-7-hydroxy-2-oxohepta-3,5-dienyl]-1,3,5-trimethyl-8-[(E)-2-oxohept-5-enyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione is sourced from PubChem (CID 170988614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).