(3aS,4R,5S,6S,7R,7aR)-1-methyl-4,5,6,7-tetrakis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole

C36H39NO5 — CID 54150230

IUPAC(3aS,4R,5S,6S,7R,7aR)-1-methyl-4,5,6,7-tetrakis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole
SMILESCN1OC[C@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]21
InChIInChI=1S/C36H39NO5/c1-37-32-31(26-42-37)33(38-22-27-14-6-2-7-15-27)35(40-24-29-18-10-4-11-19-29)36(41-25-30-20-12-5-13-21-30)34(32)39-23-28-16-8-3-9-17-28/h2-21,31-36H,22-26H2,1H3/t31-,32-,33-,34-,35+,36+/m1/s1
InChIKeyOHFGWBPRTOGCCG-WVACUTTGSA-N
MW565.71 g/mol
LogP6.20
Rot. Bonds12

About (3aS,4R,5S,6S,7R,7aR)-1-methyl-4,5,6,7-tetrakis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole

(3aS,4R,5S,6S,7R,7aR)-1-methyl-4,5,6,7-tetrakis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole (PubChem CID 54150230) has the molecular formula C36H39NO5 and a molecular weight of 565.71 g/mol. Its IUPAC name is (3aS,4R,5S,6S,7R,7aR)-1-methyl-4,5,6,7-tetrakis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole.

Molecular Properties

Compound Name(3aS,4R,5S,6S,7R,7aR)-1-methyl-4,5,6,7-tetrakis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole
PubChem CID54150230
Molecular FormulaC36H39NO5
Molecular Weight565.71 g/mol
Exact Mass565.28
IUPAC Name(3aS,4R,5S,6S,7R,7aR)-1-methyl-4,5,6,7-tetrakis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole
SMILESCN1OC[C@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]21
InChIInChI=1S/C36H39NO5/c1-37-32-31(26-42-37)33(38-22-27-14-6-2-7-15-27)35(40-24-29-18-10-4-11-19-29)36(41-25-30-20-12-5-13-21-30)34(32)39-23-28-16-8-3-9-17-28/h2-21,31-36H,22-26H2,1H3/t31-,32-,33-,34-,35+,36+/m1/s1
InChIKeyOHFGWBPRTOGCCG-WVACUTTGSA-N
XLogP6.20
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,4R,5S,6S,7R,7aR)-1-methyl-4,5,6,7-tetrakis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole with MolForge

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Related Compounds

(1R,4S,7S,8R,9S,10R,11R)-3-methyl-8,9,10-tris(phenylmethoxy)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecane
CID 10624835
(3aS,4R,5S,6S,7R,7aS)-1-methyl-4,5,6,7-tetrakis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole
CID 15704896
(3aS,4R,5S,6S,7R,7aS)-7-[(4-methoxyphenyl)methoxy]-1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole
CID 15704898
1-methyl-4,5,6,7-tetrakis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole
CID 19918453
1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole
CID 19918456
7-[(4-methoxyphenyl)methoxy]-1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole
CID 19918457
1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol
CID 19918462
(3aS,4S,5S,6R,7aS)-1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole
CID 22855096
(3aS,4S,5R,6R,7R,7aR)-1-methyl-4,5,6,7-tetrakis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole
CID 22855097
(3aS,4S,5R,6R,7S,7aR)-7-[(4-methoxyphenyl)methoxy]-1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole
CID 53861056
(3aS,4S,5R,6R,7R,7aS)-1-methyl-4,5,6,7-tetrakis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole
CID 54150228
(3aS,4S,5R,6R,7S,7aS)-1-methyl-4,5,6,7-tetrakis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole
CID 54150229

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,6S,7R,7aR)-1-methyl-4,5,6,7-tetrakis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole?
The IUPAC name of (3aS,4R,5S,6S,7R,7aR)-1-methyl-4,5,6,7-tetrakis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole (CID 54150230) is (3aS,4R,5S,6S,7R,7aR)-1-methyl-4,5,6,7-tetrakis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole.
What is the SMILES notation for (3aS,4R,5S,6S,7R,7aR)-1-methyl-4,5,6,7-tetrakis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole?
The canonical SMILES for (3aS,4R,5S,6S,7R,7aR)-1-methyl-4,5,6,7-tetrakis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole is CN1OC[C@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]21.
What is the InChIKey of (3aS,4R,5S,6S,7R,7aR)-1-methyl-4,5,6,7-tetrakis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole?
The InChIKey is OHFGWBPRTOGCCG-WVACUTTGSA-N. The full InChI is InChI=1S/C36H39NO5/c1-37-32-31(26-42-37)33(38-22-27-14-6-2-7-15-27)35(40-24-29-18-10-4-11-19-29)36(41-25-30-20-12-5-13-21-30)34(32)39-23-28-16-8-3-9-17-28/h2-21,31-36H,22-26H2,1H3/t31-,32-,33-,34-,35+,36+/m1/s1.
What are the key properties of (3aS,4R,5S,6S,7R,7aR)-1-methyl-4,5,6,7-tetrakis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole?
(3aS,4R,5S,6S,7R,7aR)-1-methyl-4,5,6,7-tetrakis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole has a molecular weight of 565.71 g/mol, XLogP of 6.20, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,6S,7R,7aR)-1-methyl-4,5,6,7-tetrakis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole is sourced from PubChem (CID 54150230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).