1-O-ethyl 6-O,7-O-dimethyl (1R,5S)-2-oxo-5-[(E)-pent-1-enyl]-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate

C19H24O8 — CID 122378795

IUPAC1-O-ethyl 6-O,7-O-dimethyl (1R,5S)-2-oxo-5-[(E)-pent-1-enyl]-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate
SMILESCCC/C=C/[C@]12CCC(=O)[C@](C(=O)OCC)(O1)C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C19H24O8/c1-5-7-8-10-18-11-9-12(20)19(27-18,17(23)26-6-2)14(16(22)25-4)13(18)15(21)24-3/h8,10H,5-7,9,11H2,1-4H3/b10-8+/t18-,19+/m1/s1
InChIKeyABCAGTWRFPNYKF-MWGMDKCCSA-N
MW380.39 g/mol
LogP1.42
Rot. Bonds7

About 1-O-ethyl 6-O,7-O-dimethyl (1R,5S)-2-oxo-5-[(E)-pent-1-enyl]-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate

1-O-ethyl 6-O,7-O-dimethyl (1R,5S)-2-oxo-5-[(E)-pent-1-enyl]-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate (PubChem CID 122378795) has the molecular formula C19H24O8 and a molecular weight of 380.39 g/mol. Its IUPAC name is 1-O-ethyl 6-O,7-O-dimethyl (1R,5S)-2-oxo-5-[(E)-pent-1-enyl]-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate.

Molecular Properties

Compound Name1-O-ethyl 6-O,7-O-dimethyl (1R,5S)-2-oxo-5-[(E)-pent-1-enyl]-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate
PubChem CID122378795
Molecular FormulaC19H24O8
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Name1-O-ethyl 6-O,7-O-dimethyl (1R,5S)-2-oxo-5-[(E)-pent-1-enyl]-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate
SMILESCCC/C=C/[C@]12CCC(=O)[C@](C(=O)OCC)(O1)C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C19H24O8/c1-5-7-8-10-18-11-9-12(20)19(27-18,17(23)26-6-2)14(16(22)25-4)13(18)15(21)24-3/h8,10H,5-7,9,11H2,1-4H3/b10-8+/t18-,19+/m1/s1
InChIKeyABCAGTWRFPNYKF-MWGMDKCCSA-N
XLogP1.42
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O-ethyl 6-O,7-O-dimethyl (1R,5S)-2-oxo-5-[(E)-pent-1-enyl]-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate with MolForge

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Related Compounds

4,5,6-Tri-O-acetyl hygrophorone A12
CID 11235980
4,5,6-Tri-O-acetyl hygrophorone B14
CID 11271282
Desepoxy-mupirocin P
CID 134820089
Atranone M
CID 139590222
Atranone N
CID 139590223
Methyl 5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6-carboxylate
CID 361140
1-Ethyl 6,7-dimethyl 2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate
CID 379187
8-O-ethyl 10-O-prop-2-enyl (1R,2R,5R,6R,8R)-1,5-dimethyl-7-oxo-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8,10-dicarboxylate
CID 46900160
1-O-ethyl 6-O,7-O-dimethyl (1R,5R)-2-oxo-5-pentyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate
CID 122378797
deoxymupirocin P
CID 134820088
tert-butyl (1R,5R)-7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
CID 134963902
methyl (1S,5S,8S,9S,11R,14R)-17-methoxy-4,8,11,14-tetramethyl-7,10,16-trioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate
CID 172014337

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 6-O,7-O-dimethyl (1R,5S)-2-oxo-5-[(E)-pent-1-enyl]-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate?
The IUPAC name of 1-O-ethyl 6-O,7-O-dimethyl (1R,5S)-2-oxo-5-[(E)-pent-1-enyl]-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate (CID 122378795) is 1-O-ethyl 6-O,7-O-dimethyl (1R,5S)-2-oxo-5-[(E)-pent-1-enyl]-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate.
What is the SMILES notation for 1-O-ethyl 6-O,7-O-dimethyl (1R,5S)-2-oxo-5-[(E)-pent-1-enyl]-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate?
The canonical SMILES for 1-O-ethyl 6-O,7-O-dimethyl (1R,5S)-2-oxo-5-[(E)-pent-1-enyl]-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate is CCC/C=C/[C@]12CCC(=O)[C@](C(=O)OCC)(O1)C(C(=O)OC)=C2C(=O)OC.
What is the InChIKey of 1-O-ethyl 6-O,7-O-dimethyl (1R,5S)-2-oxo-5-[(E)-pent-1-enyl]-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate?
The InChIKey is ABCAGTWRFPNYKF-MWGMDKCCSA-N. The full InChI is InChI=1S/C19H24O8/c1-5-7-8-10-18-11-9-12(20)19(27-18,17(23)26-6-2)14(16(22)25-4)13(18)15(21)24-3/h8,10H,5-7,9,11H2,1-4H3/b10-8+/t18-,19+/m1/s1.
What are the key properties of 1-O-ethyl 6-O,7-O-dimethyl (1R,5S)-2-oxo-5-[(E)-pent-1-enyl]-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate?
1-O-ethyl 6-O,7-O-dimethyl (1R,5S)-2-oxo-5-[(E)-pent-1-enyl]-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate has a molecular weight of 380.39 g/mol, XLogP of 1.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O,7-O-dimethyl (1R,5S)-2-oxo-5-[(E)-pent-1-enyl]-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate is sourced from PubChem (CID 122378795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).