3-O-ethoxycarbonyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

C21H32O7 — CID 56608640

IUPAC3-O-ethoxycarbonyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)OC(=O)C1C2CCC(O2)C1C(=O)OC1CCCC(C)(C(C)C)C1
InChIInChI=1S/C21H32O7/c1-5-25-20(24)28-19(23)17-15-9-8-14(27-15)16(17)18(22)26-13-7-6-10-21(4,11-13)12(2)3/h12-17H,5-11H2,1-4H3
InChIKeyLWLSDYYRRJTTFI-UHFFFAOYSA-N
MW396.48 g/mol
LogP3.63
Rot. Bonds5

About 3-O-ethoxycarbonyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

3-O-ethoxycarbonyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 56608640) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is 3-O-ethoxycarbonyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethoxycarbonyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID56608640
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Name3-O-ethoxycarbonyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)OC(=O)C1C2CCC(O2)C1C(=O)OC1CCCC(C)(C(C)C)C1
InChIInChI=1S/C21H32O7/c1-5-25-20(24)28-19(23)17-15-9-8-14(27-15)16(17)18(22)26-13-7-6-10-21(4,11-13)12(2)3/h12-17H,5-11H2,1-4H3
InChIKeyLWLSDYYRRJTTFI-UHFFFAOYSA-N
XLogP3.63
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethoxycarbonyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 3-O-ethoxycarbonyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 56608640) is 3-O-ethoxycarbonyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-ethoxycarbonyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 3-O-ethoxycarbonyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is CCOC(=O)OC(=O)C1C2CCC(O2)C1C(=O)OC1CCCC(C)(C(C)C)C1.
What is the InChIKey of 3-O-ethoxycarbonyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is LWLSDYYRRJTTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O7/c1-5-25-20(24)28-19(23)17-15-9-8-14(27-15)16(17)18(22)26-13-7-6-10-21(4,11-13)12(2)3/h12-17H,5-11H2,1-4H3.
What are the key properties of 3-O-ethoxycarbonyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
3-O-ethoxycarbonyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 396.48 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethoxycarbonyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 56608640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).