(1R,3S,6R)-6-(5-anilino-3-methylpent-3-en-1-ynyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

C21H27NO2 — CID 90706347

IUPAC(1R,3S,6R)-6-(5-anilino-3-methylpent-3-en-1-ynyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
SMILESCC(C#C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=CCNc1ccccc1
InChIInChI=1S/C21H27NO2/c1-16(11-13-22-17-8-6-5-7-9-17)10-12-21-19(2,3)14-18(23)15-20(21,4)24-21/h5-9,11,18,22-23H,13-15H2,1-4H3/t18-,20+,21-/m0/s1
InChIKeyOMNUMZSPLMXVSJ-TYPHKJRUSA-N
MW325.45 g/mol
LogP3.76
Rot. Bonds3

About (1R,3S,6R)-6-(5-anilino-3-methylpent-3-en-1-ynyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

(1R,3S,6R)-6-(5-anilino-3-methylpent-3-en-1-ynyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol (PubChem CID 90706347) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (1R,3S,6R)-6-(5-anilino-3-methylpent-3-en-1-ynyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol.

Molecular Properties

Compound Name(1R,3S,6R)-6-(5-anilino-3-methylpent-3-en-1-ynyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
PubChem CID90706347
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(1R,3S,6R)-6-(5-anilino-3-methylpent-3-en-1-ynyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
SMILESCC(C#C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=CCNc1ccccc1
InChIInChI=1S/C21H27NO2/c1-16(11-13-22-17-8-6-5-7-9-17)10-12-21-19(2,3)14-18(23)15-20(21,4)24-21/h5-9,11,18,22-23H,13-15H2,1-4H3/t18-,20+,21-/m0/s1
InChIKeyOMNUMZSPLMXVSJ-TYPHKJRUSA-N
XLogP3.76
TPSA44.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R)-6-(5-anilino-3-methylpent-3-en-1-ynyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?
The IUPAC name of (1R,3S,6R)-6-(5-anilino-3-methylpent-3-en-1-ynyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol (CID 90706347) is (1R,3S,6R)-6-(5-anilino-3-methylpent-3-en-1-ynyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol.
What is the SMILES notation for (1R,3S,6R)-6-(5-anilino-3-methylpent-3-en-1-ynyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?
The canonical SMILES for (1R,3S,6R)-6-(5-anilino-3-methylpent-3-en-1-ynyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol is CC(C#C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=CCNc1ccccc1.
What is the InChIKey of (1R,3S,6R)-6-(5-anilino-3-methylpent-3-en-1-ynyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?
The InChIKey is OMNUMZSPLMXVSJ-TYPHKJRUSA-N. The full InChI is InChI=1S/C21H27NO2/c1-16(11-13-22-17-8-6-5-7-9-17)10-12-21-19(2,3)14-18(23)15-20(21,4)24-21/h5-9,11,18,22-23H,13-15H2,1-4H3/t18-,20+,21-/m0/s1.
What are the key properties of (1R,3S,6R)-6-(5-anilino-3-methylpent-3-en-1-ynyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?
(1R,3S,6R)-6-(5-anilino-3-methylpent-3-en-1-ynyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol has a molecular weight of 325.45 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R)-6-(5-anilino-3-methylpent-3-en-1-ynyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol is sourced from PubChem (CID 90706347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).