2-O-ethyl 3-O,4-O-dimethyl (1R,2R,6S)-1-methoxy-6-methyl-5-oxo-9-oxabicyclo[4.2.1]non-7-ene-2,3,4-tricarboxylate

C17H22O9 — CID 101062861

IUPAC2-O-ethyl 3-O,4-O-dimethyl (1R,2R,6S)-1-methoxy-6-methyl-5-oxo-9-oxabicyclo[4.2.1]non-7-ene-2,3,4-tricarboxylate
SMILESCCOC(=O)[C@@H]1C(C(=O)OC)C(C(=O)OC)C(=O)[C@]2(C)C=C[C@@]1(OC)O2
InChIInChI=1S/C17H22O9/c1-6-25-15(21)11-9(13(19)22-3)10(14(20)23-4)12(18)16(2)7-8-17(11,24-5)26-16/h7-11H,6H2,1-5H3/t9?,10?,11-,16-,17+/m0/s1
InChIKeyWIHKYHMRKUTDHY-DWHYUURHSA-N
MW370.35 g/mol
LogP0.01
Rot. Bonds5

About 2-O-ethyl 3-O,4-O-dimethyl (1R,2R,6S)-1-methoxy-6-methyl-5-oxo-9-oxabicyclo[4.2.1]non-7-ene-2,3,4-tricarboxylate

2-O-ethyl 3-O,4-O-dimethyl (1R,2R,6S)-1-methoxy-6-methyl-5-oxo-9-oxabicyclo[4.2.1]non-7-ene-2,3,4-tricarboxylate (PubChem CID 101062861) has the molecular formula C17H22O9 and a molecular weight of 370.35 g/mol. Its IUPAC name is 2-O-ethyl 3-O,4-O-dimethyl (1R,2R,6S)-1-methoxy-6-methyl-5-oxo-9-oxabicyclo[4.2.1]non-7-ene-2,3,4-tricarboxylate.

Molecular Properties

Compound Name2-O-ethyl 3-O,4-O-dimethyl (1R,2R,6S)-1-methoxy-6-methyl-5-oxo-9-oxabicyclo[4.2.1]non-7-ene-2,3,4-tricarboxylate
PubChem CID101062861
Molecular FormulaC17H22O9
Molecular Weight370.35 g/mol
Exact Mass370.13
IUPAC Name2-O-ethyl 3-O,4-O-dimethyl (1R,2R,6S)-1-methoxy-6-methyl-5-oxo-9-oxabicyclo[4.2.1]non-7-ene-2,3,4-tricarboxylate
SMILESCCOC(=O)[C@@H]1C(C(=O)OC)C(C(=O)OC)C(=O)[C@]2(C)C=C[C@@]1(OC)O2
InChIInChI=1S/C17H22O9/c1-6-25-15(21)11-9(13(19)22-3)10(14(20)23-4)12(18)16(2)7-8-17(11,24-5)26-16/h7-11H,6H2,1-5H3/t9?,10?,11-,16-,17+/m0/s1
InChIKeyWIHKYHMRKUTDHY-DWHYUURHSA-N
XLogP0.01
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 3-O,4-O-dimethyl (1R,2R,6S)-1-methoxy-6-methyl-5-oxo-9-oxabicyclo[4.2.1]non-7-ene-2,3,4-tricarboxylate?
The IUPAC name of 2-O-ethyl 3-O,4-O-dimethyl (1R,2R,6S)-1-methoxy-6-methyl-5-oxo-9-oxabicyclo[4.2.1]non-7-ene-2,3,4-tricarboxylate (CID 101062861) is 2-O-ethyl 3-O,4-O-dimethyl (1R,2R,6S)-1-methoxy-6-methyl-5-oxo-9-oxabicyclo[4.2.1]non-7-ene-2,3,4-tricarboxylate.
What is the SMILES notation for 2-O-ethyl 3-O,4-O-dimethyl (1R,2R,6S)-1-methoxy-6-methyl-5-oxo-9-oxabicyclo[4.2.1]non-7-ene-2,3,4-tricarboxylate?
The canonical SMILES for 2-O-ethyl 3-O,4-O-dimethyl (1R,2R,6S)-1-methoxy-6-methyl-5-oxo-9-oxabicyclo[4.2.1]non-7-ene-2,3,4-tricarboxylate is CCOC(=O)[C@@H]1C(C(=O)OC)C(C(=O)OC)C(=O)[C@]2(C)C=C[C@@]1(OC)O2.
What is the InChIKey of 2-O-ethyl 3-O,4-O-dimethyl (1R,2R,6S)-1-methoxy-6-methyl-5-oxo-9-oxabicyclo[4.2.1]non-7-ene-2,3,4-tricarboxylate?
The InChIKey is WIHKYHMRKUTDHY-DWHYUURHSA-N. The full InChI is InChI=1S/C17H22O9/c1-6-25-15(21)11-9(13(19)22-3)10(14(20)23-4)12(18)16(2)7-8-17(11,24-5)26-16/h7-11H,6H2,1-5H3/t9?,10?,11-,16-,17+/m0/s1.
What are the key properties of 2-O-ethyl 3-O,4-O-dimethyl (1R,2R,6S)-1-methoxy-6-methyl-5-oxo-9-oxabicyclo[4.2.1]non-7-ene-2,3,4-tricarboxylate?
2-O-ethyl 3-O,4-O-dimethyl (1R,2R,6S)-1-methoxy-6-methyl-5-oxo-9-oxabicyclo[4.2.1]non-7-ene-2,3,4-tricarboxylate has a molecular weight of 370.35 g/mol, XLogP of 0.01, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 3-O,4-O-dimethyl (1R,2R,6S)-1-methoxy-6-methyl-5-oxo-9-oxabicyclo[4.2.1]non-7-ene-2,3,4-tricarboxylate is sourced from PubChem (CID 101062861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).