5-O-(1-ethoxyethyl) 4-O-(2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate

C24H34O7 — CID 20820798

IUPAC5-O-(1-ethoxyethyl) 4-O-(2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
SMILESCCOC(C)OC(=O)C1C2CC(C1C(=O)OC1CCOC1=O)C1C3CC(C(C)C3C)C21
InChIInChI=1S/C24H34O7/c1-5-28-12(4)30-23(26)20-15-9-16(19-14-8-13(18(15)19)10(2)11(14)3)21(20)24(27)31-17-6-7-29-22(17)25/h10-21H,5-9H2,1-4H3
InChIKeyPDAPOCPMCMTXBE-UHFFFAOYSA-N
MW434.53 g/mol
LogP2.81
Rot. Bonds6

About 5-O-(1-ethoxyethyl) 4-O-(2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate

5-O-(1-ethoxyethyl) 4-O-(2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate (PubChem CID 20820798) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is 5-O-(1-ethoxyethyl) 4-O-(2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate.

Molecular Properties

Compound Name5-O-(1-ethoxyethyl) 4-O-(2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
PubChem CID20820798
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name5-O-(1-ethoxyethyl) 4-O-(2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
SMILESCCOC(C)OC(=O)C1C2CC(C1C(=O)OC1CCOC1=O)C1C3CC(C(C)C3C)C21
InChIInChI=1S/C24H34O7/c1-5-28-12(4)30-23(26)20-15-9-16(19-14-8-13(18(15)19)10(2)11(14)3)21(20)24(27)31-17-6-7-29-22(17)25/h10-21H,5-9H2,1-4H3
InChIKeyPDAPOCPMCMTXBE-UHFFFAOYSA-N
XLogP2.81
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-(1-ethoxyethyl) 4-O-(2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
The IUPAC name of 5-O-(1-ethoxyethyl) 4-O-(2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate (CID 20820798) is 5-O-(1-ethoxyethyl) 4-O-(2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate.
What is the SMILES notation for 5-O-(1-ethoxyethyl) 4-O-(2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
The canonical SMILES for 5-O-(1-ethoxyethyl) 4-O-(2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate is CCOC(C)OC(=O)C1C2CC(C1C(=O)OC1CCOC1=O)C1C3CC(C(C)C3C)C21.
What is the InChIKey of 5-O-(1-ethoxyethyl) 4-O-(2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
The InChIKey is PDAPOCPMCMTXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O7/c1-5-28-12(4)30-23(26)20-15-9-16(19-14-8-13(18(15)19)10(2)11(14)3)21(20)24(27)31-17-6-7-29-22(17)25/h10-21H,5-9H2,1-4H3.
What are the key properties of 5-O-(1-ethoxyethyl) 4-O-(2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
5-O-(1-ethoxyethyl) 4-O-(2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate has a molecular weight of 434.53 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(1-ethoxyethyl) 4-O-(2-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate is sourced from PubChem (CID 20820798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).