[(2S,3aR,5S)-7,7-dimethyl-2-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazin-5-yl]methyl acetate

C17H23NO4 — CID 11098781

IUPAC[(2S,3aR,5S)-7,7-dimethyl-2-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazin-5-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC(C)(C)N2O[C@H](c3ccccc3)C[C@H]2O1
InChIInChI=1S/C17H23NO4/c1-12(19)20-11-14-10-17(2,3)18-16(21-14)9-15(22-18)13-7-5-4-6-8-13/h4-8,14-16H,9-11H2,1-3H3/t14-,15-,16+/m0/s1
InChIKeyLKYCYLRIHJZONC-HRCADAONSA-N
MW305.37 g/mol
LogP2.82
Rot. Bonds3

About [(2S,3aR,5S)-7,7-dimethyl-2-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazin-5-yl]methyl acetate

[(2S,3aR,5S)-7,7-dimethyl-2-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazin-5-yl]methyl acetate (PubChem CID 11098781) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is [(2S,3aR,5S)-7,7-dimethyl-2-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazin-5-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3aR,5S)-7,7-dimethyl-2-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazin-5-yl]methyl acetate
PubChem CID11098781
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name[(2S,3aR,5S)-7,7-dimethyl-2-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazin-5-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC(C)(C)N2O[C@H](c3ccccc3)C[C@H]2O1
InChIInChI=1S/C17H23NO4/c1-12(19)20-11-14-10-17(2,3)18-16(21-14)9-15(22-18)13-7-5-4-6-8-13/h4-8,14-16H,9-11H2,1-3H3/t14-,15-,16+/m0/s1
InChIKeyLKYCYLRIHJZONC-HRCADAONSA-N
XLogP2.82
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S,3aR,5S)-7,7-dimethyl-2-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazin-5-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,7,8-Indolizinetriol, octahydro-6-(phenylmethoxy)-, triacetate (ester), 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 11101549
[(3R,5S)-4,5-diacetyloxy-1-phenylmethoxypiperidin-3-yl] acetate
CID 384356
(2S,3aR,5S)-7,7-dimethyl-2,5-diphenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine
CID 101936800
[(2S,3aR,5S)-7,7-dimethyl-2-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazin-5-yl]methanol
CID 101936801
2-[(2S,3aR,5S)-7,7-dimethyl-2-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazin-5-yl]ethanol
CID 101936802
(4,5-Diacetoxy-1-benzyloxy-3-piperidyl) acetate
CID 495945
[2,2-Diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] acetate
CID 21361285
2-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl oxalate
CID 21361302
[2,6-Diethyl-2,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] acetate
CID 58846508
[7,9-Diethyl-6,7,9-trimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl acetate
CID 58982432
[7,7,9,9-Tetramethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl acetate
CID 58982479
[7,7-Diethyl-9,9-dimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl acetate
CID 58982483

Frequently Asked Questions

What is the IUPAC name of [(2S,3aR,5S)-7,7-dimethyl-2-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazin-5-yl]methyl acetate?
The IUPAC name of [(2S,3aR,5S)-7,7-dimethyl-2-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazin-5-yl]methyl acetate (CID 11098781) is [(2S,3aR,5S)-7,7-dimethyl-2-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazin-5-yl]methyl acetate.
What is the SMILES notation for [(2S,3aR,5S)-7,7-dimethyl-2-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazin-5-yl]methyl acetate?
The canonical SMILES for [(2S,3aR,5S)-7,7-dimethyl-2-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazin-5-yl]methyl acetate is CC(=O)OC[C@@H]1CC(C)(C)N2O[C@H](c3ccccc3)C[C@H]2O1.
What is the InChIKey of [(2S,3aR,5S)-7,7-dimethyl-2-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazin-5-yl]methyl acetate?
The InChIKey is LKYCYLRIHJZONC-HRCADAONSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12(19)20-11-14-10-17(2,3)18-16(21-14)9-15(22-18)13-7-5-4-6-8-13/h4-8,14-16H,9-11H2,1-3H3/t14-,15-,16+/m0/s1.
What are the key properties of [(2S,3aR,5S)-7,7-dimethyl-2-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazin-5-yl]methyl acetate?
[(2S,3aR,5S)-7,7-dimethyl-2-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazin-5-yl]methyl acetate has a molecular weight of 305.37 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aR,5S)-7,7-dimethyl-2-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazin-5-yl]methyl acetate is sourced from PubChem (CID 11098781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).