1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole

C29H33NO4 — CID 19918456

IUPAC1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole
SMILESCN1OCC2C(OCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)CC21
InChIInChI=1S/C29H33NO4/c1-30-26-17-27(31-18-22-11-5-2-6-12-22)29(33-20-24-15-9-4-10-16-24)28(25(26)21-34-30)32-19-23-13-7-3-8-14-23/h2-16,25-29H,17-21H2,1H3
InChIKeyOTNOTKJBNCAJLD-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.01
Rot. Bonds9

About 1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole

1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole (PubChem CID 19918456) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole.

Molecular Properties

Compound Name1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole
PubChem CID19918456
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole
SMILESCN1OCC2C(OCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)CC21
InChIInChI=1S/C29H33NO4/c1-30-26-17-27(31-18-22-11-5-2-6-12-22)29(33-20-24-15-9-4-10-16-24)28(25(26)21-34-30)32-19-23-13-7-3-8-14-23/h2-16,25-29H,17-21H2,1H3
InChIKeyOTNOTKJBNCAJLD-UHFFFAOYSA-N
XLogP5.01
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-methyl-4,5,6-tris(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
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
(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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole?
The IUPAC name of 1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole (CID 19918456) is 1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole.
What is the SMILES notation for 1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole?
The canonical SMILES for 1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole is CN1OCC2C(OCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)CC21.
What is the InChIKey of 1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole?
The InChIKey is OTNOTKJBNCAJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4/c1-30-26-17-27(31-18-22-11-5-2-6-12-22)29(33-20-24-15-9-4-10-16-24)28(25(26)21-34-30)32-19-23-13-7-3-8-14-23/h2-16,25-29H,17-21H2,1H3.
What are the key properties of 1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole?
1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole has a molecular weight of 459.59 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole is sourced from PubChem (CID 19918456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).