(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate

C20H31NO4 — CID 123810185

IUPAC(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)On1c(O)c2c(c1O)C1CCC2C1
InChIInChI=1S/C20H31NO4/c1-11(2)20(6,10-19(3,4)5)18(24)25-21-16(22)14-12-7-8-13(9-12)15(14)17(21)23/h11-13,22-23H,7-10H2,1-6H3
InChIKeyBTWPHKSZXQEFET-UHFFFAOYSA-N
MW349.47 g/mol
LogP4.32
Rot. Bonds4

About (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate

(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate (PubChem CID 123810185) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
PubChem CID123810185
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)On1c(O)c2c(c1O)C1CCC2C1
InChIInChI=1S/C20H31NO4/c1-11(2)20(6,10-19(3,4)5)18(24)25-21-16(22)14-12-7-8-13(9-12)15(14)17(21)23/h11-13,22-23H,7-10H2,1-6H3
InChIKeyBTWPHKSZXQEFET-UHFFFAOYSA-N
XLogP4.32
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate (CID 123810185) is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate is CC(C)C(C)(CC(C)(C)C)C(=O)On1c(O)c2c(c1O)C1CCC2C1.
What is the InChIKey of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The InChIKey is BTWPHKSZXQEFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-11(2)20(6,10-19(3,4)5)18(24)25-21-16(22)14-12-7-8-13(9-12)15(14)17(21)23/h11-13,22-23H,7-10H2,1-6H3.
What are the key properties of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate?
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate has a molecular weight of 349.47 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 123810185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).