(3aR,4R,5S,7R)-5-methyl-4-phenylmethoxy-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one

C22H25NO5 — CID 12033960

IUPAC(3aR,4R,5S,7R)-5-methyl-4-phenylmethoxy-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one
SMILESC[C@@H]1O[C@H](COCc2ccccc2)N2OC(=O)C[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C22H25NO5/c1-16-22(26-14-18-10-6-3-7-11-18)19-12-21(24)28-23(19)20(27-16)15-25-13-17-8-4-2-5-9-17/h2-11,16,19-20,22H,12-15H2,1H3/t16-,19+,20+,22-/m0/s1
InChIKeyQHNZLTPVLDSEQU-DQMRONCHSA-N
MW383.44 g/mol
LogP3.07
Rot. Bonds7

About (3aR,4R,5S,7R)-5-methyl-4-phenylmethoxy-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one

(3aR,4R,5S,7R)-5-methyl-4-phenylmethoxy-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one (PubChem CID 12033960) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (3aR,4R,5S,7R)-5-methyl-4-phenylmethoxy-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one.

Molecular Properties

Compound Name(3aR,4R,5S,7R)-5-methyl-4-phenylmethoxy-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one
PubChem CID12033960
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(3aR,4R,5S,7R)-5-methyl-4-phenylmethoxy-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one
SMILESC[C@@H]1O[C@H](COCc2ccccc2)N2OC(=O)C[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C22H25NO5/c1-16-22(26-14-18-10-6-3-7-11-18)19-12-21(24)28-23(19)20(27-16)15-25-13-17-8-4-2-5-9-17/h2-11,16,19-20,22H,12-15H2,1H3/t16-,19+,20+,22-/m0/s1
InChIKeyQHNZLTPVLDSEQU-DQMRONCHSA-N
XLogP3.07
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,4R,5S,7R)-5-methyl-4-phenylmethoxy-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one with MolForge

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Related Compounds

(3aR,4R,5S,7R)-5,7-dimethyl-4-phenylmethoxy-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one
CID 12033959
methyl 2-[(1R,5R,7R,8aS)-7-hydroxy-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-8-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate
CID 139265815
benzyl (2S,3S,3aR)-2-methyl-2,3,3a,4,5,7-hexahydro-[1,2]oxazolo[2,3-c][1,3]oxazine-3-carboxylate
CID 15939291
ethyl (2R,3aR,4S)-4-phenylmethoxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 101467125
ethyl (2S,3aS,4S)-4-phenylmethoxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 101467127
Benzyl 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(3-phenylpropoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 70081118
tert-butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate
CID 10528318
benzyl (2R,3S,3aR)-2-methyl-2,3,3a,4,5,7-hexahydro-[1,2]oxazolo[2,3-c][1,3]oxazine-3-carboxylate
CID 10564477
(3aR,6S,7R,7aS)-1-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazole
CID 10642841
benzyl (5R,7R,8S,8aR)-8-methyl-3-oxo-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylate
CID 10668400
benzyl (5S,7R,8S,8aR)-8-methyl-3-oxo-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylate
CID 10739463
[(6R,7R,8R,8aR)-3-oxo-6,8-bis(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate
CID 10787766

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,7R)-5-methyl-4-phenylmethoxy-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one?
The IUPAC name of (3aR,4R,5S,7R)-5-methyl-4-phenylmethoxy-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one (CID 12033960) is (3aR,4R,5S,7R)-5-methyl-4-phenylmethoxy-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one.
What is the SMILES notation for (3aR,4R,5S,7R)-5-methyl-4-phenylmethoxy-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one?
The canonical SMILES for (3aR,4R,5S,7R)-5-methyl-4-phenylmethoxy-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one is C[C@@H]1O[C@H](COCc2ccccc2)N2OC(=O)C[C@@H]2[C@H]1OCc1ccccc1.
What is the InChIKey of (3aR,4R,5S,7R)-5-methyl-4-phenylmethoxy-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one?
The InChIKey is QHNZLTPVLDSEQU-DQMRONCHSA-N. The full InChI is InChI=1S/C22H25NO5/c1-16-22(26-14-18-10-6-3-7-11-18)19-12-21(24)28-23(19)20(27-16)15-25-13-17-8-4-2-5-9-17/h2-11,16,19-20,22H,12-15H2,1H3/t16-,19+,20+,22-/m0/s1.
What are the key properties of (3aR,4R,5S,7R)-5-methyl-4-phenylmethoxy-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one?
(3aR,4R,5S,7R)-5-methyl-4-phenylmethoxy-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one has a molecular weight of 383.44 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,7R)-5-methyl-4-phenylmethoxy-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one is sourced from PubChem (CID 12033960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).