1-(1-adamantyloxy)ethyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate

C20H28O4 — CID 155012234

IUPAC1-(1-adamantyloxy)ethyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(OC(=O)C1CC2C=CC1C2O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28O4/c1-11(23-19(22)17-7-15-2-3-16(17)18(15)21)24-20-8-12-4-13(9-20)6-14(5-12)10-20/h2-3,11-18,21H,4-10H2,1H3
InChIKeySSTJUITZKBCSFQ-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.04
Rot. Bonds4

About 1-(1-adamantyloxy)ethyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate

1-(1-adamantyloxy)ethyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 155012234) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-(1-adamantyloxy)ethyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name1-(1-adamantyloxy)ethyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID155012234
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name1-(1-adamantyloxy)ethyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(OC(=O)C1CC2C=CC1C2O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28O4/c1-11(23-19(22)17-7-15-2-3-16(17)18(15)21)24-20-8-12-4-13(9-20)6-14(5-12)10-20/h2-3,11-18,21H,4-10H2,1H3
InChIKeySSTJUITZKBCSFQ-UHFFFAOYSA-N
XLogP3.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyloxy)ethyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 1-(1-adamantyloxy)ethyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 155012234) is 1-(1-adamantyloxy)ethyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 1-(1-adamantyloxy)ethyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 1-(1-adamantyloxy)ethyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(OC(=O)C1CC2C=CC1C2O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyloxy)ethyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is SSTJUITZKBCSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-11(23-19(22)17-7-15-2-3-16(17)18(15)21)24-20-8-12-4-13(9-20)6-14(5-12)10-20/h2-3,11-18,21H,4-10H2,1H3.
What are the key properties of 1-(1-adamantyloxy)ethyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
1-(1-adamantyloxy)ethyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyloxy)ethyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 155012234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).