(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

C37H41NO6 — CID 15704898

IUPAC(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
SMILESCOc1ccc(CO[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]3CON(C)[C@@H]32)cc1
InChIInChI=1S/C37H41NO6/c1-38-33-32(26-44-38)34(40-22-27-12-6-3-7-13-27)36(42-23-28-14-8-4-9-15-28)37(43-24-29-16-10-5-11-17-29)35(33)41-25-30-18-20-31(39-2)21-19-30/h3-21,32-37H,22-26H2,1-2H3/t32-,33+,34-,35-,36+,37+/m1/s1
InChIKeyGWMOBPTWVLNXCY-LHLSVBTKSA-N
MW595.74 g/mol
LogP6.21
Rot. Bonds13

About (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

(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 (PubChem CID 15704898) has the molecular formula C37H41NO6 and a molecular weight of 595.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15704898
Molecular FormulaC37H41NO6
Molecular Weight595.74 g/mol
Exact Mass595.29
IUPAC Name(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
SMILESCOc1ccc(CO[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]3CON(C)[C@@H]32)cc1
InChIInChI=1S/C37H41NO6/c1-38-33-32(26-44-38)34(40-22-27-12-6-3-7-13-27)36(42-23-28-14-8-4-9-15-28)37(43-24-29-16-10-5-11-17-29)35(33)41-25-30-18-20-31(39-2)21-19-30/h3-21,32-37H,22-26H2,1-2H3/t32-,33+,34-,35-,36+,37+/m1/s1
InChIKeyGWMOBPTWVLNXCY-LHLSVBTKSA-N
XLogP6.21
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CO[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]3CON(C)[C@@H]32)cc1.
What is the InChIKey of (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?
The InChIKey is GWMOBPTWVLNXCY-LHLSVBTKSA-N. The full InChI is InChI=1S/C37H41NO6/c1-38-33-32(26-44-38)34(40-22-27-12-6-3-7-13-27)36(42-23-28-14-8-4-9-15-28)37(43-24-29-16-10-5-11-17-29)35(33)41-25-30-18-20-31(39-2)21-19-30/h3-21,32-37H,22-26H2,1-2H3/t32-,33+,34-,35-,36+,37+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 595.74 g/mol, XLogP of 6.21, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15704898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).