5-O-(2-adamantyl) 4-O-(ethoxymethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate

C29H42O5 — CID 23550788

IUPAC5-O-(2-adamantyl) 4-O-(ethoxymethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
SMILESCCOCOC(=O)C1C2CC(C1C(=O)OC1C3CC4CC(C3)CC1C4)C1C3CC(C(C)C3C)C21
InChIInChI=1S/C29H42O5/c1-4-32-12-33-28(30)25-21-11-22(24-20-10-19(23(21)24)13(2)14(20)3)26(25)29(31)34-27-17-6-15-5-16(8-17)9-18(27)7-15/h13-27H,4-12H2,1-3H3
InChIKeyBPCQTOYPOSTTSC-UHFFFAOYSA-N
MW470.65 g/mol
LogP4.93
Rot. Bonds6

About 5-O-(2-adamantyl) 4-O-(ethoxymethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate

5-O-(2-adamantyl) 4-O-(ethoxymethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate (PubChem CID 23550788) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is 5-O-(2-adamantyl) 4-O-(ethoxymethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate.

Molecular Properties

Compound Name5-O-(2-adamantyl) 4-O-(ethoxymethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
PubChem CID23550788
Molecular FormulaC29H42O5
Molecular Weight470.65 g/mol
Exact Mass470.30
IUPAC Name5-O-(2-adamantyl) 4-O-(ethoxymethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
SMILESCCOCOC(=O)C1C2CC(C1C(=O)OC1C3CC4CC(C3)CC1C4)C1C3CC(C(C)C3C)C21
InChIInChI=1S/C29H42O5/c1-4-32-12-33-28(30)25-21-11-22(24-20-10-19(23(21)24)13(2)14(20)3)26(25)29(31)34-27-17-6-15-5-16(8-17)9-18(27)7-15/h13-27H,4-12H2,1-3H3
InChIKeyBPCQTOYPOSTTSC-UHFFFAOYSA-N
XLogP4.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-adamantyl) 4-O-(ethoxymethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
The IUPAC name of 5-O-(2-adamantyl) 4-O-(ethoxymethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate (CID 23550788) is 5-O-(2-adamantyl) 4-O-(ethoxymethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate.
What is the SMILES notation for 5-O-(2-adamantyl) 4-O-(ethoxymethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
The canonical SMILES for 5-O-(2-adamantyl) 4-O-(ethoxymethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate is CCOCOC(=O)C1C2CC(C1C(=O)OC1C3CC4CC(C3)CC1C4)C1C3CC(C(C)C3C)C21.
What is the InChIKey of 5-O-(2-adamantyl) 4-O-(ethoxymethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
The InChIKey is BPCQTOYPOSTTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O5/c1-4-32-12-33-28(30)25-21-11-22(24-20-10-19(23(21)24)13(2)14(20)3)26(25)29(31)34-27-17-6-15-5-16(8-17)9-18(27)7-15/h13-27H,4-12H2,1-3H3.
What are the key properties of 5-O-(2-adamantyl) 4-O-(ethoxymethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
5-O-(2-adamantyl) 4-O-(ethoxymethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate has a molecular weight of 470.65 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-adamantyl) 4-O-(ethoxymethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate is sourced from PubChem (CID 23550788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).