3-benzyl-7-hydroxy-4-methoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one

C22H25NO6 — CID 72672453

IUPAC3-benzyl-7-hydroxy-4-methoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
SMILESCOC1OC(COCc2ccccc2)C(O)C2OC(=O)N(Cc3ccccc3)C12
InChIInChI=1S/C22H25NO6/c1-26-21-18-20(29-22(25)23(18)12-15-8-4-2-5-9-15)19(24)17(28-21)14-27-13-16-10-6-3-7-11-16/h2-11,17-21,24H,12-14H2,1H3
InChIKeyPOILUISHMMONKC-UHFFFAOYSA-N
MW399.44 g/mol
LogP2.33
Rot. Bonds7

About 3-benzyl-7-hydroxy-4-methoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one

3-benzyl-7-hydroxy-4-methoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one (PubChem CID 72672453) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is 3-benzyl-7-hydroxy-4-methoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name3-benzyl-7-hydroxy-4-methoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
PubChem CID72672453
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name3-benzyl-7-hydroxy-4-methoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
SMILESCOC1OC(COCc2ccccc2)C(O)C2OC(=O)N(Cc3ccccc3)C12
InChIInChI=1S/C22H25NO6/c1-26-21-18-20(29-22(25)23(18)12-15-8-4-2-5-9-15)19(24)17(28-21)14-27-13-16-10-6-3-7-11-16/h2-11,17-21,24H,12-14H2,1H3
InChIKeyPOILUISHMMONKC-UHFFFAOYSA-N
XLogP2.33
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione
CID 101446803
(2R,3S,4S,5R)-2-methoxy-5-(phenylmethoxymethyl)oxolane-3,4-diol
CID 11139675
2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 11361963
[(3S,4S,6R)-3-[[(4S,7R,7aS)-3-benzyl-7-methyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 58965423
(3aR,4R,6R,7S,7aR)-7-hydroxy-3-(naphthalen-1-ylmethyl)-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
CID 101452876
(2R,3R,4S,5R,6S)-4,5,6-trimethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 14374475
(2R,3S,4S,5R,6R)-4,5,6-trimethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 10828905
(1R,2S,4S,5S)-2-methoxy-6-methyl-4-(phenylmethoxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexane
CID 122217830
(3aR,4S,6R,7S,7aR)-7-hydroxy-3-[(2-nitrophenyl)methyl]-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
CID 101452871
(3R,4R,5S)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
CID 11267933
(2R,3R,4R,5R)-5-methoxy-4-(methoxymethoxy)-2-(phenylmethoxymethyl)oxolan-3-ol
CID 101366897
(2R,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
CID 10863561

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-hydroxy-4-methoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one?
The IUPAC name of 3-benzyl-7-hydroxy-4-methoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one (CID 72672453) is 3-benzyl-7-hydroxy-4-methoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for 3-benzyl-7-hydroxy-4-methoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for 3-benzyl-7-hydroxy-4-methoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one is COC1OC(COCc2ccccc2)C(O)C2OC(=O)N(Cc3ccccc3)C12.
What is the InChIKey of 3-benzyl-7-hydroxy-4-methoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one?
The InChIKey is POILUISHMMONKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-26-21-18-20(29-22(25)23(18)12-15-8-4-2-5-9-15)19(24)17(28-21)14-27-13-16-10-6-3-7-11-16/h2-11,17-21,24H,12-14H2,1H3.
What are the key properties of 3-benzyl-7-hydroxy-4-methoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one?
3-benzyl-7-hydroxy-4-methoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one has a molecular weight of 399.44 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-hydroxy-4-methoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 72672453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).