(2R,3aR,5S)-2-butyl-7,7-dimethyl-5-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine

C18H27NO2 — CID 10989878

IUPAC(2R,3aR,5S)-2-butyl-7,7-dimethyl-5-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine
SMILESCCCC[C@@H]1C[C@H]2O[C@H](c3ccccc3)CC(C)(C)N2O1
InChIInChI=1S/C18H27NO2/c1-4-5-11-15-12-17-19(21-15)18(2,3)13-16(20-17)14-9-7-6-8-10-14/h6-10,15-17H,4-5,11-13H2,1-3H3/t15-,16+,17-/m1/s1
InChIKeyDRNBCGPGDVMRMV-IXDOHACOSA-N
MW289.42 g/mol
LogP4.45
Rot. Bonds4

About (2R,3aR,5S)-2-butyl-7,7-dimethyl-5-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine

(2R,3aR,5S)-2-butyl-7,7-dimethyl-5-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine (PubChem CID 10989878) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (2R,3aR,5S)-2-butyl-7,7-dimethyl-5-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine.

Molecular Properties

Compound Name(2R,3aR,5S)-2-butyl-7,7-dimethyl-5-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine
PubChem CID10989878
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(2R,3aR,5S)-2-butyl-7,7-dimethyl-5-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine
SMILESCCCC[C@@H]1C[C@H]2O[C@H](c3ccccc3)CC(C)(C)N2O1
InChIInChI=1S/C18H27NO2/c1-4-5-11-15-12-17-19(21-15)18(2,3)13-16(20-17)14-9-7-6-8-10-14/h6-10,15-17H,4-5,11-13H2,1-3H3/t15-,16+,17-/m1/s1
InChIKeyDRNBCGPGDVMRMV-IXDOHACOSA-N
XLogP4.45
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,3aR,5S)-2-butyl-7,7-dimethyl-5-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine with MolForge

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Related Compounds

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CID 131845672
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(3S,5S)-5-octyl-2,3-diphenyl-1,2-oxazolidine
CID 11002237
(3R,5R)-2-benzyl-5-hexyl-3-phenyl-1,2-oxazolidine
CID 11034663
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CID 102011532
CID 102011532
2,4-diethyl-6-phenyl-1,3-dioxane
CID 71439891
4-hexyl-2-phenyl-1,3-dioxolane
CID 13289082
[(1R,2R)-2-butoxy-2-methylcyclopropyl]benzene
CID 102422403
7,9-diphenyl-3-tetradecyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 86747100
5-octyl-2,3,3-triphenyl-1,2-oxazolidine
CID 15851551

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,5S)-2-butyl-7,7-dimethyl-5-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine?
The IUPAC name of (2R,3aR,5S)-2-butyl-7,7-dimethyl-5-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine (CID 10989878) is (2R,3aR,5S)-2-butyl-7,7-dimethyl-5-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine.
What is the SMILES notation for (2R,3aR,5S)-2-butyl-7,7-dimethyl-5-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine?
The canonical SMILES for (2R,3aR,5S)-2-butyl-7,7-dimethyl-5-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine is CCCC[C@@H]1C[C@H]2O[C@H](c3ccccc3)CC(C)(C)N2O1.
What is the InChIKey of (2R,3aR,5S)-2-butyl-7,7-dimethyl-5-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine?
The InChIKey is DRNBCGPGDVMRMV-IXDOHACOSA-N. The full InChI is InChI=1S/C18H27NO2/c1-4-5-11-15-12-17-19(21-15)18(2,3)13-16(20-17)14-9-7-6-8-10-14/h6-10,15-17H,4-5,11-13H2,1-3H3/t15-,16+,17-/m1/s1.
What are the key properties of (2R,3aR,5S)-2-butyl-7,7-dimethyl-5-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine?
(2R,3aR,5S)-2-butyl-7,7-dimethyl-5-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine has a molecular weight of 289.42 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,5S)-2-butyl-7,7-dimethyl-5-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine is sourced from PubChem (CID 10989878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).