(1R,3R,4R,14R)-4-hydroxy-3-methyl-4-propan-2-yl-2,6-dioxa-11-azatricyclo[6.5.1.011,14]tetradec-8-en-5-one

C15H23NO4 — CID 11594349

IUPAC(1R,3R,4R,14R)-4-hydroxy-3-methyl-4-propan-2-yl-2,6-dioxa-11-azatricyclo[6.5.1.011,14]tetradec-8-en-5-one
SMILESCC(C)[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](O[C@@H]1C)[C@@H]23
InChIInChI=1S/C15H23NO4/c1-9(2)15(18)10(3)20-12-5-7-16-6-4-11(13(12)16)8-19-14(15)17/h4,9-10,12-13,18H,5-8H2,1-3H3/t10-,12-,13-,15-/m1/s1
InChIKeyGHJHIMQAAAKCNI-BPGGGUHBSA-N
MW281.35 g/mol
LogP0.72
Rot. Bonds1

About (1R,3R,4R,14R)-4-hydroxy-3-methyl-4-propan-2-yl-2,6-dioxa-11-azatricyclo[6.5.1.011,14]tetradec-8-en-5-one

(1R,3R,4R,14R)-4-hydroxy-3-methyl-4-propan-2-yl-2,6-dioxa-11-azatricyclo[6.5.1.011,14]tetradec-8-en-5-one (PubChem CID 11594349) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (1R,3R,4R,14R)-4-hydroxy-3-methyl-4-propan-2-yl-2,6-dioxa-11-azatricyclo[6.5.1.011,14]tetradec-8-en-5-one.

Molecular Properties

Compound Name(1R,3R,4R,14R)-4-hydroxy-3-methyl-4-propan-2-yl-2,6-dioxa-11-azatricyclo[6.5.1.011,14]tetradec-8-en-5-one
PubChem CID11594349
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(1R,3R,4R,14R)-4-hydroxy-3-methyl-4-propan-2-yl-2,6-dioxa-11-azatricyclo[6.5.1.011,14]tetradec-8-en-5-one
SMILESCC(C)[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](O[C@@H]1C)[C@@H]23
InChIInChI=1S/C15H23NO4/c1-9(2)15(18)10(3)20-12-5-7-16-6-4-11(13(12)16)8-19-14(15)17/h4,9-10,12-13,18H,5-8H2,1-3H3/t10-,12-,13-,15-/m1/s1
InChIKeyGHJHIMQAAAKCNI-BPGGGUHBSA-N
XLogP0.72
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3R,4R,14R)-4-hydroxy-3-methyl-4-propan-2-yl-2,6-dioxa-11-azatricyclo[6.5.1.011,14]tetradec-8-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,14R)-4-hydroxy-3-methyl-4-propan-2-yl-2,6-dioxa-11-azatricyclo[6.5.1.011,14]tetradec-8-en-5-one?
The IUPAC name of (1R,3R,4R,14R)-4-hydroxy-3-methyl-4-propan-2-yl-2,6-dioxa-11-azatricyclo[6.5.1.011,14]tetradec-8-en-5-one (CID 11594349) is (1R,3R,4R,14R)-4-hydroxy-3-methyl-4-propan-2-yl-2,6-dioxa-11-azatricyclo[6.5.1.011,14]tetradec-8-en-5-one.
What is the SMILES notation for (1R,3R,4R,14R)-4-hydroxy-3-methyl-4-propan-2-yl-2,6-dioxa-11-azatricyclo[6.5.1.011,14]tetradec-8-en-5-one?
The canonical SMILES for (1R,3R,4R,14R)-4-hydroxy-3-methyl-4-propan-2-yl-2,6-dioxa-11-azatricyclo[6.5.1.011,14]tetradec-8-en-5-one is CC(C)[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](O[C@@H]1C)[C@@H]23.
What is the InChIKey of (1R,3R,4R,14R)-4-hydroxy-3-methyl-4-propan-2-yl-2,6-dioxa-11-azatricyclo[6.5.1.011,14]tetradec-8-en-5-one?
The InChIKey is GHJHIMQAAAKCNI-BPGGGUHBSA-N. The full InChI is InChI=1S/C15H23NO4/c1-9(2)15(18)10(3)20-12-5-7-16-6-4-11(13(12)16)8-19-14(15)17/h4,9-10,12-13,18H,5-8H2,1-3H3/t10-,12-,13-,15-/m1/s1.
What are the key properties of (1R,3R,4R,14R)-4-hydroxy-3-methyl-4-propan-2-yl-2,6-dioxa-11-azatricyclo[6.5.1.011,14]tetradec-8-en-5-one?
(1R,3R,4R,14R)-4-hydroxy-3-methyl-4-propan-2-yl-2,6-dioxa-11-azatricyclo[6.5.1.011,14]tetradec-8-en-5-one has a molecular weight of 281.35 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,14R)-4-hydroxy-3-methyl-4-propan-2-yl-2,6-dioxa-11-azatricyclo[6.5.1.011,14]tetradec-8-en-5-one is sourced from PubChem (CID 11594349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).