6-O,6-O'-diethyl 7-O-methyl (3aR)-3a-methyl-3,4-dihydro-1H-furo[3,4-c]pyran-6,6,7-tricarboxylate

C16H22O8 — CID 135055818

IUPAC6-O,6-O'-diethyl 7-O-methyl (3aR)-3a-methyl-3,4-dihydro-1H-furo[3,4-c]pyran-6,6,7-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)OC[C@@]2(C)COCC2=C1C(=O)OC
InChIInChI=1S/C16H22O8/c1-5-22-13(18)16(14(19)23-6-2)11(12(17)20-4)10-7-21-8-15(10,3)9-24-16/h5-9H2,1-4H3/t15-/m1/s1
InChIKeyXCDCKLSTQQNFSF-OAHLLOKOSA-N
MW342.34 g/mol
LogP0.39
Rot. Bonds5

About 6-O,6-O'-diethyl 7-O-methyl (3aR)-3a-methyl-3,4-dihydro-1H-furo[3,4-c]pyran-6,6,7-tricarboxylate

6-O,6-O'-diethyl 7-O-methyl (3aR)-3a-methyl-3,4-dihydro-1H-furo[3,4-c]pyran-6,6,7-tricarboxylate (PubChem CID 135055818) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is 6-O,6-O'-diethyl 7-O-methyl (3aR)-3a-methyl-3,4-dihydro-1H-furo[3,4-c]pyran-6,6,7-tricarboxylate.

Molecular Properties

Compound Name6-O,6-O'-diethyl 7-O-methyl (3aR)-3a-methyl-3,4-dihydro-1H-furo[3,4-c]pyran-6,6,7-tricarboxylate
PubChem CID135055818
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Name6-O,6-O'-diethyl 7-O-methyl (3aR)-3a-methyl-3,4-dihydro-1H-furo[3,4-c]pyran-6,6,7-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)OC[C@@]2(C)COCC2=C1C(=O)OC
InChIInChI=1S/C16H22O8/c1-5-22-13(18)16(14(19)23-6-2)11(12(17)20-4)10-7-21-8-15(10,3)9-24-16/h5-9H2,1-4H3/t15-/m1/s1
InChIKeyXCDCKLSTQQNFSF-OAHLLOKOSA-N
XLogP0.39
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 50.39
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-O,6-O'-diethyl 7-O-methyl (3aR)-3a-methyl-3,4-dihydro-1H-furo[3,4-c]pyran-6,6,7-tricarboxylate?
The IUPAC name of 6-O,6-O'-diethyl 7-O-methyl (3aR)-3a-methyl-3,4-dihydro-1H-furo[3,4-c]pyran-6,6,7-tricarboxylate (CID 135055818) is 6-O,6-O'-diethyl 7-O-methyl (3aR)-3a-methyl-3,4-dihydro-1H-furo[3,4-c]pyran-6,6,7-tricarboxylate.
What is the SMILES notation for 6-O,6-O'-diethyl 7-O-methyl (3aR)-3a-methyl-3,4-dihydro-1H-furo[3,4-c]pyran-6,6,7-tricarboxylate?
The canonical SMILES for 6-O,6-O'-diethyl 7-O-methyl (3aR)-3a-methyl-3,4-dihydro-1H-furo[3,4-c]pyran-6,6,7-tricarboxylate is CCOC(=O)C1(C(=O)OCC)OC[C@@]2(C)COCC2=C1C(=O)OC.
What is the InChIKey of 6-O,6-O'-diethyl 7-O-methyl (3aR)-3a-methyl-3,4-dihydro-1H-furo[3,4-c]pyran-6,6,7-tricarboxylate?
The InChIKey is XCDCKLSTQQNFSF-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H22O8/c1-5-22-13(18)16(14(19)23-6-2)11(12(17)20-4)10-7-21-8-15(10,3)9-24-16/h5-9H2,1-4H3/t15-/m1/s1.
What are the key properties of 6-O,6-O'-diethyl 7-O-methyl (3aR)-3a-methyl-3,4-dihydro-1H-furo[3,4-c]pyran-6,6,7-tricarboxylate?
6-O,6-O'-diethyl 7-O-methyl (3aR)-3a-methyl-3,4-dihydro-1H-furo[3,4-c]pyran-6,6,7-tricarboxylate has a molecular weight of 342.34 g/mol, XLogP of 0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O,6-O'-diethyl 7-O-methyl (3aR)-3a-methyl-3,4-dihydro-1H-furo[3,4-c]pyran-6,6,7-tricarboxylate is sourced from PubChem (CID 135055818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).