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

C29H33NO5 — CID 19918462

IUPAC1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol
SMILESCN1OCC2C(OCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C(O)C21
InChIInChI=1S/C29H33NO5/c1-30-25-24(20-35-30)27(32-17-21-11-5-2-6-12-21)29(34-19-23-15-9-4-10-16-23)28(26(25)31)33-18-22-13-7-3-8-14-22/h2-16,24-29,31H,17-20H2,1H3
InChIKeyUYPDIDDXRCSRAT-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.98
Rot. Bonds9

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

1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol (PubChem CID 19918462) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol.

Molecular Properties

Compound Name1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol
PubChem CID19918462
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol
SMILESCN1OCC2C(OCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C(O)C21
InChIInChI=1S/C29H33NO5/c1-30-25-24(20-35-30)27(32-17-21-11-5-2-6-12-21)29(34-19-23-15-9-4-10-16-23)28(26(25)31)33-18-22-13-7-3-8-14-22/h2-16,24-29,31H,17-20H2,1H3
InChIKeyUYPDIDDXRCSRAT-UHFFFAOYSA-N
XLogP3.98
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol 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
(3aR,5R,6S,7R,7aS)-2,2-dimethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 135041589
(1R,2S,3R,4R,5S,6S)-2-(butylamino)-3-(hydroxymethyl)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol
CID 11071398
(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
(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

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-benzoxazol-7-ol?
The IUPAC name of 1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol (CID 19918462) is 1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol.
What is the SMILES notation for 1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol?
The canonical SMILES for 1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol is CN1OCC2C(OCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C(O)C21.
What is the InChIKey of 1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol?
The InChIKey is UYPDIDDXRCSRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5/c1-30-25-24(20-35-30)27(32-17-21-11-5-2-6-12-21)29(34-19-23-15-9-4-10-16-23)28(26(25)31)33-18-22-13-7-3-8-14-22/h2-16,24-29,31H,17-20H2,1H3.
What are the key properties of 1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol?
1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol has a molecular weight of 475.59 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-benzoxazol-7-ol is sourced from PubChem (CID 19918462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).