(3aR,6S,7R,7aS)-1-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazole

C22H27NO4 — CID 10642841

IUPAC(3aR,6S,7R,7aS)-1-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazole
SMILESCN1OC[C@H]2CO[C@@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H]21
InChIInChI=1S/C22H27NO4/c1-23-21-19(15-27-23)14-25-20(16-24-12-17-8-4-2-5-9-17)22(21)26-13-18-10-6-3-7-11-18/h2-11,19-22H,12-16H2,1H3/t19-,20+,21+,22+/m1/s1
InChIKeyFBKSEFMBDILPGU-MLNNCEHLSA-N
MW369.46 g/mol
LogP3.05
Rot. Bonds7

About (3aR,6S,7R,7aS)-1-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazole

(3aR,6S,7R,7aS)-1-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazole (PubChem CID 10642841) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is (3aR,6S,7R,7aS)-1-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazole.

Molecular Properties

Compound Name(3aR,6S,7R,7aS)-1-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazole
PubChem CID10642841
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name(3aR,6S,7R,7aS)-1-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazole
SMILESCN1OC[C@H]2CO[C@@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H]21
InChIInChI=1S/C22H27NO4/c1-23-21-19(15-27-23)14-25-20(16-24-12-17-8-4-2-5-9-17)22(21)26-13-18-10-6-3-7-11-18/h2-11,19-22H,12-16H2,1H3/t19-,20+,21+,22+/m1/s1
InChIKeyFBKSEFMBDILPGU-MLNNCEHLSA-N
XLogP3.05
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6S,7R,7aS)-1-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7R,7aS)-1-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazole?
The IUPAC name of (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) is (3aR,6S,7R,7aS)-1-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazole.
What is the SMILES notation for (3aR,6S,7R,7aS)-1-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazole?
The canonical SMILES for (3aR,6S,7R,7aS)-1-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazole is CN1OC[C@H]2CO[C@@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H]21.
What is the InChIKey of (3aR,6S,7R,7aS)-1-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazole?
The InChIKey is FBKSEFMBDILPGU-MLNNCEHLSA-N. The full InChI is InChI=1S/C22H27NO4/c1-23-21-19(15-27-23)14-25-20(16-24-12-17-8-4-2-5-9-17)22(21)26-13-18-10-6-3-7-11-18/h2-11,19-22H,12-16H2,1H3/t19-,20+,21+,22+/m1/s1.
What are the key properties of (3aR,6S,7R,7aS)-1-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazole?
(3aR,6S,7R,7aS)-1-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazole has a molecular weight of 369.46 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7R,7aS)-1-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazole is sourced from PubChem (CID 10642841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).