3-[5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl]oxyadamantane-1-carboxylic acid

C31H44O7 — CID 23550777

IUPAC3-[5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl]oxyadamantane-1-carboxylic acid
SMILESCCOC(C)OC(=O)C1C2CC(C1C(=O)OC13CC4CC(C1)CC(C(=O)O)(C4)C3)C1C3CC(C(C)C3C)C21
InChIInChI=1S/C31H44O7/c1-5-36-16(4)37-27(32)25-21-8-22(24-20-7-19(23(21)24)14(2)15(20)3)26(25)28(33)38-31-11-17-6-18(12-31)10-30(9-17,13-31)29(34)35/h14-26H,5-13H2,1-4H3,(H,34,35)
InChIKeyIBSUKRWHUFTAFG-UHFFFAOYSA-N
MW528.69 g/mol
LogP4.92
Rot. Bonds7

About 3-[5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl]oxyadamantane-1-carboxylic acid

3-[5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl]oxyadamantane-1-carboxylic acid (PubChem CID 23550777) has the molecular formula C31H44O7 and a molecular weight of 528.69 g/mol. Its IUPAC name is 3-[5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl]oxyadamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl]oxyadamantane-1-carboxylic acid
PubChem CID23550777
Molecular FormulaC31H44O7
Molecular Weight528.69 g/mol
Exact Mass528.31
IUPAC Name3-[5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl]oxyadamantane-1-carboxylic acid
SMILESCCOC(C)OC(=O)C1C2CC(C1C(=O)OC13CC4CC(C1)CC(C(=O)O)(C4)C3)C1C3CC(C(C)C3C)C21
InChIInChI=1S/C31H44O7/c1-5-36-16(4)37-27(32)25-21-8-22(24-20-7-19(23(21)24)14(2)15(20)3)26(25)28(33)38-31-11-17-6-18(12-31)10-30(9-17,13-31)29(34)35/h14-26H,5-13H2,1-4H3,(H,34,35)
InChIKeyIBSUKRWHUFTAFG-UHFFFAOYSA-N
XLogP4.92
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.69
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 3-[5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl]oxyadamantane-1-carboxylic acid?
The IUPAC name of 3-[5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl]oxyadamantane-1-carboxylic acid (CID 23550777) is 3-[5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl]oxyadamantane-1-carboxylic acid.
What is the SMILES notation for 3-[5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl]oxyadamantane-1-carboxylic acid?
The canonical SMILES for 3-[5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl]oxyadamantane-1-carboxylic acid is CCOC(C)OC(=O)C1C2CC(C1C(=O)OC13CC4CC(C1)CC(C(=O)O)(C4)C3)C1C3CC(C(C)C3C)C21.
What is the InChIKey of 3-[5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl]oxyadamantane-1-carboxylic acid?
The InChIKey is IBSUKRWHUFTAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O7/c1-5-36-16(4)37-27(32)25-21-8-22(24-20-7-19(23(21)24)14(2)15(20)3)26(25)28(33)38-31-11-17-6-18(12-31)10-30(9-17,13-31)29(34)35/h14-26H,5-13H2,1-4H3,(H,34,35).
What are the key properties of 3-[5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl]oxyadamantane-1-carboxylic acid?
3-[5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl]oxyadamantane-1-carboxylic acid has a molecular weight of 528.69 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl]oxyadamantane-1-carboxylic acid is sourced from PubChem (CID 23550777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).