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

C22H25NO5 — CID 101194328

IUPAC(3aS,4S,5R,7S)-7-methyl-4-phenylmethoxy-5-(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)[C@@H](OCc2ccccc2)[C@@H]2CC(=O)ON12
InChIInChI=1S/C22H25NO5/c1-16-23-19(12-21(24)28-23)22(26-14-18-10-6-3-7-11-18)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
InChIKeyXSFKQFOBNZWMLK-IBHRTIHJSA-N
MW383.44 g/mol
LogP3.07
Rot. Bonds7

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

(3aS,4S,5R,7S)-7-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one (PubChem CID 101194328) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (3aS,4S,5R,7S)-7-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one.

Molecular Properties

Compound Name(3aS,4S,5R,7S)-7-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one
PubChem CID101194328
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(3aS,4S,5R,7S)-7-methyl-4-phenylmethoxy-5-(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)[C@@H](OCc2ccccc2)[C@@H]2CC(=O)ON12
InChIInChI=1S/C22H25NO5/c1-16-23-19(12-21(24)28-23)22(26-14-18-10-6-3-7-11-18)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
InChIKeyXSFKQFOBNZWMLK-IBHRTIHJSA-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 (3aS,4S,5R,7S)-7-methyl-4-phenylmethoxy-5-(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

(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(3S,4R,5R)-3-fluoro-2-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 130316791
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(2R,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 11091791
2-[(2R,3S,4R,5S,6R)-3,4-dimethyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 158265028
(2R,4S,5S)-2-chloro-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 90859316
6-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxan-4-ol
CID 137482941
(2R,4S,6R)-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-amine
CID 118563862
(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 14039722
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 11743535
(4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 10686548
2,4,5-trimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 71099139

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,7S)-7-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one?
The IUPAC name of (3aS,4S,5R,7S)-7-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one (CID 101194328) is (3aS,4S,5R,7S)-7-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one.
What is the SMILES notation for (3aS,4S,5R,7S)-7-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one?
The canonical SMILES for (3aS,4S,5R,7S)-7-methyl-4-phenylmethoxy-5-(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)[C@@H](OCc2ccccc2)[C@@H]2CC(=O)ON12.
What is the InChIKey of (3aS,4S,5R,7S)-7-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one?
The InChIKey is XSFKQFOBNZWMLK-IBHRTIHJSA-N. The full InChI is InChI=1S/C22H25NO5/c1-16-23-19(12-21(24)28-23)22(26-14-18-10-6-3-7-11-18)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 (3aS,4S,5R,7S)-7-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one?
(3aS,4S,5R,7S)-7-methyl-4-phenylmethoxy-5-(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 (3aS,4S,5R,7S)-7-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one is sourced from PubChem (CID 101194328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).