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

C21H26O6 — CID 170990251

IUPAC(1S,5R,8R)-1-ethyl-8-[(3E,5E)-7-hydroxy-2-oxohepta-3,5-dienyl]-3,5-dimethyl-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione
SMILESCC[C@@]12C(=O)O[C@@](C)(C(=O)C(C)=C1CC(C)=O)[C@@H]2CC(=O)/C=C/C=C/CO
InChIInChI=1S/C21H26O6/c1-5-21-16(11-13(2)23)14(3)18(25)20(4,27-19(21)26)17(21)12-15(24)9-7-6-8-10-22/h6-9,17,22H,5,10-12H2,1-4H3/b8-6+,9-7+/t17-,20+,21+/m0/s1
InChIKeyQMXGDZRBVXYFRX-YNEOTWCISA-N
MW374.43 g/mol
LogP2.26
Rot. Bonds8

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

(1S,5R,8R)-1-ethyl-8-[(3E,5E)-7-hydroxy-2-oxohepta-3,5-dienyl]-3,5-dimethyl-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione (PubChem CID 170990251) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is (1S,5R,8R)-1-ethyl-8-[(3E,5E)-7-hydroxy-2-oxohepta-3,5-dienyl]-3,5-dimethyl-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione.

Molecular Properties

Compound Name(1S,5R,8R)-1-ethyl-8-[(3E,5E)-7-hydroxy-2-oxohepta-3,5-dienyl]-3,5-dimethyl-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione
PubChem CID170990251
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name(1S,5R,8R)-1-ethyl-8-[(3E,5E)-7-hydroxy-2-oxohepta-3,5-dienyl]-3,5-dimethyl-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione
SMILESCC[C@@]12C(=O)O[C@@](C)(C(=O)C(C)=C1CC(C)=O)[C@@H]2CC(=O)/C=C/C=C/CO
InChIInChI=1S/C21H26O6/c1-5-21-16(11-13(2)23)14(3)18(25)20(4,27-19(21)26)17(21)12-15(24)9-7-6-8-10-22/h6-9,17,22H,5,10-12H2,1-4H3/b8-6+,9-7+/t17-,20+,21+/m0/s1
InChIKeyQMXGDZRBVXYFRX-YNEOTWCISA-N
XLogP2.26
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (1S,5R,8R)-1-ethyl-8-[(3E,5E)-7-hydroxy-2-oxohepta-3,5-dienyl]-3,5-dimethyl-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione?
The IUPAC name of (1S,5R,8R)-1-ethyl-8-[(3E,5E)-7-hydroxy-2-oxohepta-3,5-dienyl]-3,5-dimethyl-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione (CID 170990251) is (1S,5R,8R)-1-ethyl-8-[(3E,5E)-7-hydroxy-2-oxohepta-3,5-dienyl]-3,5-dimethyl-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione.
What is the SMILES notation for (1S,5R,8R)-1-ethyl-8-[(3E,5E)-7-hydroxy-2-oxohepta-3,5-dienyl]-3,5-dimethyl-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione?
The canonical SMILES for (1S,5R,8R)-1-ethyl-8-[(3E,5E)-7-hydroxy-2-oxohepta-3,5-dienyl]-3,5-dimethyl-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione is CC[C@@]12C(=O)O[C@@](C)(C(=O)C(C)=C1CC(C)=O)[C@@H]2CC(=O)/C=C/C=C/CO.
What is the InChIKey of (1S,5R,8R)-1-ethyl-8-[(3E,5E)-7-hydroxy-2-oxohepta-3,5-dienyl]-3,5-dimethyl-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione?
The InChIKey is QMXGDZRBVXYFRX-YNEOTWCISA-N. The full InChI is InChI=1S/C21H26O6/c1-5-21-16(11-13(2)23)14(3)18(25)20(4,27-19(21)26)17(21)12-15(24)9-7-6-8-10-22/h6-9,17,22H,5,10-12H2,1-4H3/b8-6+,9-7+/t17-,20+,21+/m0/s1.
What are the key properties of (1S,5R,8R)-1-ethyl-8-[(3E,5E)-7-hydroxy-2-oxohepta-3,5-dienyl]-3,5-dimethyl-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione?
(1S,5R,8R)-1-ethyl-8-[(3E,5E)-7-hydroxy-2-oxohepta-3,5-dienyl]-3,5-dimethyl-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione has a molecular weight of 374.43 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8R)-1-ethyl-8-[(3E,5E)-7-hydroxy-2-oxohepta-3,5-dienyl]-3,5-dimethyl-2-(2-oxopropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione is sourced from PubChem (CID 170990251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).