(3S,3aR,5R)-3-methyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrano[3,4-c][1,2]oxazole

C15H21NO3 — CID 90011056

IUPAC(3S,3aR,5R)-3-methyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrano[3,4-c][1,2]oxazole
SMILESC[C@@H]1ONC2CO[C@@H](COCc3ccccc3)C[C@H]21
InChIInChI=1S/C15H21NO3/c1-11-14-7-13(18-10-15(14)16-19-11)9-17-8-12-5-3-2-4-6-12/h2-6,11,13-16H,7-10H2,1H3/t11-,13+,14-,15?/m0/s1
InChIKeyORJANUZBPZRPSE-MFLQWKMISA-N
MW263.34 g/mol
LogP1.90
Rot. Bonds4

About (3S,3aR,5R)-3-methyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrano[3,4-c][1,2]oxazole

(3S,3aR,5R)-3-methyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrano[3,4-c][1,2]oxazole (PubChem CID 90011056) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (3S,3aR,5R)-3-methyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrano[3,4-c][1,2]oxazole.

Molecular Properties

Compound Name(3S,3aR,5R)-3-methyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrano[3,4-c][1,2]oxazole
PubChem CID90011056
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(3S,3aR,5R)-3-methyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrano[3,4-c][1,2]oxazole
SMILESC[C@@H]1ONC2CO[C@@H](COCc3ccccc3)C[C@H]21
InChIInChI=1S/C15H21NO3/c1-11-14-7-13(18-10-15(14)16-19-11)9-17-8-12-5-3-2-4-6-12/h2-6,11,13-16H,7-10H2,1H3/t11-,13+,14-,15?/m0/s1
InChIKeyORJANUZBPZRPSE-MFLQWKMISA-N
XLogP1.90
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,5R)-3-methyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrano[3,4-c][1,2]oxazole?
The IUPAC name of (3S,3aR,5R)-3-methyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrano[3,4-c][1,2]oxazole (CID 90011056) is (3S,3aR,5R)-3-methyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrano[3,4-c][1,2]oxazole.
What is the SMILES notation for (3S,3aR,5R)-3-methyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrano[3,4-c][1,2]oxazole?
The canonical SMILES for (3S,3aR,5R)-3-methyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrano[3,4-c][1,2]oxazole is C[C@@H]1ONC2CO[C@@H](COCc3ccccc3)C[C@H]21.
What is the InChIKey of (3S,3aR,5R)-3-methyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrano[3,4-c][1,2]oxazole?
The InChIKey is ORJANUZBPZRPSE-MFLQWKMISA-N. The full InChI is InChI=1S/C15H21NO3/c1-11-14-7-13(18-10-15(14)16-19-11)9-17-8-12-5-3-2-4-6-12/h2-6,11,13-16H,7-10H2,1H3/t11-,13+,14-,15?/m0/s1.
What are the key properties of (3S,3aR,5R)-3-methyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrano[3,4-c][1,2]oxazole?
(3S,3aR,5R)-3-methyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrano[3,4-c][1,2]oxazole has a molecular weight of 263.34 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,5R)-3-methyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrano[3,4-c][1,2]oxazole is sourced from PubChem (CID 90011056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).