(4S)-2'-(2,2-dimethylpropoxy)-7'-[(3S)-oxan-3-yl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

C25H30N2O4 — CID 67437042

IUPAC(4S)-2'-(2,2-dimethylpropoxy)-7'-[(3S)-oxan-3-yl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc([C@@H]3CCCOC3)ccc1O2
InChIInChI=1S/C25H30N2O4/c1-24(2,3)14-29-18-7-9-22-20(12-18)25(15-30-23(26)27-25)19-11-16(6-8-21(19)31-22)17-5-4-10-28-13-17/h6-9,11-12,17H,4-5,10,13-15H2,1-3H3,(H2,26,27)/t17-,25+/m1/s1
InChIKeyJQVFJHMHKLSFKM-NSYGIPOTSA-N
MW422.53 g/mol
LogP4.70
Rot. Bonds3

About (4S)-2'-(2,2-dimethylpropoxy)-7'-[(3S)-oxan-3-yl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

(4S)-2'-(2,2-dimethylpropoxy)-7'-[(3S)-oxan-3-yl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (PubChem CID 67437042) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is (4S)-2'-(2,2-dimethylpropoxy)-7'-[(3S)-oxan-3-yl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.

Molecular Properties

Compound Name(4S)-2'-(2,2-dimethylpropoxy)-7'-[(3S)-oxan-3-yl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
PubChem CID67437042
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name(4S)-2'-(2,2-dimethylpropoxy)-7'-[(3S)-oxan-3-yl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc([C@@H]3CCCOC3)ccc1O2
InChIInChI=1S/C25H30N2O4/c1-24(2,3)14-29-18-7-9-22-20(12-18)25(15-30-23(26)27-25)19-11-16(6-8-21(19)31-22)17-5-4-10-28-13-17/h6-9,11-12,17H,4-5,10,13-15H2,1-3H3,(H2,26,27)/t17-,25+/m1/s1
InChIKeyJQVFJHMHKLSFKM-NSYGIPOTSA-N
XLogP4.70
TPSA75.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-2'-(2,2-dimethylpropoxy)-7'-[(3S)-oxan-3-yl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The IUPAC name of (4S)-2'-(2,2-dimethylpropoxy)-7'-[(3S)-oxan-3-yl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (CID 67437042) is (4S)-2'-(2,2-dimethylpropoxy)-7'-[(3S)-oxan-3-yl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.
What is the SMILES notation for (4S)-2'-(2,2-dimethylpropoxy)-7'-[(3S)-oxan-3-yl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The canonical SMILES for (4S)-2'-(2,2-dimethylpropoxy)-7'-[(3S)-oxan-3-yl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc([C@@H]3CCCOC3)ccc1O2.
What is the InChIKey of (4S)-2'-(2,2-dimethylpropoxy)-7'-[(3S)-oxan-3-yl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The InChIKey is JQVFJHMHKLSFKM-NSYGIPOTSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-24(2,3)14-29-18-7-9-22-20(12-18)25(15-30-23(26)27-25)19-11-16(6-8-21(19)31-22)17-5-4-10-28-13-17/h6-9,11-12,17H,4-5,10,13-15H2,1-3H3,(H2,26,27)/t17-,25+/m1/s1.
What are the key properties of (4S)-2'-(2,2-dimethylpropoxy)-7'-[(3S)-oxan-3-yl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
(4S)-2'-(2,2-dimethylpropoxy)-7'-[(3S)-oxan-3-yl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine has a molecular weight of 422.53 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2'-(2,2-dimethylpropoxy)-7'-[(3S)-oxan-3-yl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is sourced from PubChem (CID 67437042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).