(1R)-4a,6-dimethylspiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,3'-aziridine]-2'-one

C17H21NO — CID 153362630

IUPAC(1R)-4a,6-dimethylspiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,3'-aziridine]-2'-one
SMILESCc1ccc2c(c1)C1(C)CCC[C@@]3(NC3=O)C1CC2
InChIInChI=1S/C17H21NO/c1-11-4-5-12-6-7-14-16(2,13(12)10-11)8-3-9-17(14)15(19)18-17/h4-5,10,14H,3,6-9H2,1-2H3,(H,18,19)/t14?,16?,17-/m1/s1
InChIKeyKRYQBGATOAJSET-BDVYOWHSSA-N
MW255.36 g/mol
LogP2.87
Rot. Bonds

About (1R)-4a,6-dimethylspiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,3'-aziridine]-2'-one

(1R)-4a,6-dimethylspiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,3'-aziridine]-2'-one (PubChem CID 153362630) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is (1R)-4a,6-dimethylspiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,3'-aziridine]-2'-one.

Molecular Properties

Compound Name(1R)-4a,6-dimethylspiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,3'-aziridine]-2'-one
PubChem CID153362630
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name(1R)-4a,6-dimethylspiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,3'-aziridine]-2'-one
SMILESCc1ccc2c(c1)C1(C)CCC[C@@]3(NC3=O)C1CC2
InChIInChI=1S/C17H21NO/c1-11-4-5-12-6-7-14-16(2,13(12)10-11)8-3-9-17(14)15(19)18-17/h4-5,10,14H,3,6-9H2,1-2H3,(H,18,19)/t14?,16?,17-/m1/s1
InChIKeyKRYQBGATOAJSET-BDVYOWHSSA-N
XLogP2.87
TPSA39.01 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-4a,6-dimethylspiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,3'-aziridine]-2'-one?
The IUPAC name of (1R)-4a,6-dimethylspiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,3'-aziridine]-2'-one (CID 153362630) is (1R)-4a,6-dimethylspiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,3'-aziridine]-2'-one.
What is the SMILES notation for (1R)-4a,6-dimethylspiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,3'-aziridine]-2'-one?
The canonical SMILES for (1R)-4a,6-dimethylspiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,3'-aziridine]-2'-one is Cc1ccc2c(c1)C1(C)CCC[C@@]3(NC3=O)C1CC2.
What is the InChIKey of (1R)-4a,6-dimethylspiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,3'-aziridine]-2'-one?
The InChIKey is KRYQBGATOAJSET-BDVYOWHSSA-N. The full InChI is InChI=1S/C17H21NO/c1-11-4-5-12-6-7-14-16(2,13(12)10-11)8-3-9-17(14)15(19)18-17/h4-5,10,14H,3,6-9H2,1-2H3,(H,18,19)/t14?,16?,17-/m1/s1.
What are the key properties of (1R)-4a,6-dimethylspiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,3'-aziridine]-2'-one?
(1R)-4a,6-dimethylspiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,3'-aziridine]-2'-one has a molecular weight of 255.36 g/mol, XLogP of 2.87, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4a,6-dimethylspiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,3'-aziridine]-2'-one is sourced from PubChem (CID 153362630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).