(4aS,9S,9aS)-1-benzyl-4a-methoxy-7,8,9-tris(phenylmethoxy)-4,6,7,8,9,9a-hexahydro-3H-oxepino[3,2-c]oxazine

C37H41NO6 — CID 134843172

IUPAC(4aS,9S,9aS)-1-benzyl-4a-methoxy-7,8,9-tris(phenylmethoxy)-4,6,7,8,9,9a-hexahydro-3H-oxepino[3,2-c]oxazine
SMILESCO[C@]12CCON(Cc3ccccc3)[C@H]1[C@H](OCc1ccccc1)C(OCc1ccccc1)C(OCc1ccccc1)CO2
InChIInChI=1S/C37H41NO6/c1-39-37-22-23-44-38(24-29-14-6-2-7-15-29)36(37)35(42-27-32-20-12-5-13-21-32)34(41-26-31-18-10-4-11-19-31)33(28-43-37)40-25-30-16-8-3-9-17-30/h2-21,33-36H,22-28H2,1H3/t33?,34?,35-,36+,37+/m1/s1
InChIKeyMYDLNUIEZCGSLR-JOOXCLLLSA-N
MW595.74 g/mol
LogP6.32
Rot. Bonds12

About (4aS,9S,9aS)-1-benzyl-4a-methoxy-7,8,9-tris(phenylmethoxy)-4,6,7,8,9,9a-hexahydro-3H-oxepino[3,2-c]oxazine

(4aS,9S,9aS)-1-benzyl-4a-methoxy-7,8,9-tris(phenylmethoxy)-4,6,7,8,9,9a-hexahydro-3H-oxepino[3,2-c]oxazine (PubChem CID 134843172) has the molecular formula C37H41NO6 and a molecular weight of 595.74 g/mol. Its IUPAC name is (4aS,9S,9aS)-1-benzyl-4a-methoxy-7,8,9-tris(phenylmethoxy)-4,6,7,8,9,9a-hexahydro-3H-oxepino[3,2-c]oxazine.

Molecular Properties

Compound Name(4aS,9S,9aS)-1-benzyl-4a-methoxy-7,8,9-tris(phenylmethoxy)-4,6,7,8,9,9a-hexahydro-3H-oxepino[3,2-c]oxazine
PubChem CID134843172
Molecular FormulaC37H41NO6
Molecular Weight595.74 g/mol
Exact Mass595.29
IUPAC Name(4aS,9S,9aS)-1-benzyl-4a-methoxy-7,8,9-tris(phenylmethoxy)-4,6,7,8,9,9a-hexahydro-3H-oxepino[3,2-c]oxazine
SMILESCO[C@]12CCON(Cc3ccccc3)[C@H]1[C@H](OCc1ccccc1)C(OCc1ccccc1)C(OCc1ccccc1)CO2
InChIInChI=1S/C37H41NO6/c1-39-37-22-23-44-38(24-29-14-6-2-7-15-29)36(37)35(42-27-32-20-12-5-13-21-32)34(41-26-31-18-10-4-11-19-31)33(28-43-37)40-25-30-16-8-3-9-17-30/h2-21,33-36H,22-28H2,1H3/t33?,34?,35-,36+,37+/m1/s1
InChIKeyMYDLNUIEZCGSLR-JOOXCLLLSA-N
XLogP6.32
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4aS,9S,9aS)-1-benzyl-4a-methoxy-7,8,9-tris(phenylmethoxy)-4,6,7,8,9,9a-hexahydro-3H-oxepino[3,2-c]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,9S,9aS)-1-benzyl-4a-methoxy-7,8,9-tris(phenylmethoxy)-4,6,7,8,9,9a-hexahydro-3H-oxepino[3,2-c]oxazine?
The IUPAC name of (4aS,9S,9aS)-1-benzyl-4a-methoxy-7,8,9-tris(phenylmethoxy)-4,6,7,8,9,9a-hexahydro-3H-oxepino[3,2-c]oxazine (CID 134843172) is (4aS,9S,9aS)-1-benzyl-4a-methoxy-7,8,9-tris(phenylmethoxy)-4,6,7,8,9,9a-hexahydro-3H-oxepino[3,2-c]oxazine.
What is the SMILES notation for (4aS,9S,9aS)-1-benzyl-4a-methoxy-7,8,9-tris(phenylmethoxy)-4,6,7,8,9,9a-hexahydro-3H-oxepino[3,2-c]oxazine?
The canonical SMILES for (4aS,9S,9aS)-1-benzyl-4a-methoxy-7,8,9-tris(phenylmethoxy)-4,6,7,8,9,9a-hexahydro-3H-oxepino[3,2-c]oxazine is CO[C@]12CCON(Cc3ccccc3)[C@H]1[C@H](OCc1ccccc1)C(OCc1ccccc1)C(OCc1ccccc1)CO2.
What is the InChIKey of (4aS,9S,9aS)-1-benzyl-4a-methoxy-7,8,9-tris(phenylmethoxy)-4,6,7,8,9,9a-hexahydro-3H-oxepino[3,2-c]oxazine?
The InChIKey is MYDLNUIEZCGSLR-JOOXCLLLSA-N. The full InChI is InChI=1S/C37H41NO6/c1-39-37-22-23-44-38(24-29-14-6-2-7-15-29)36(37)35(42-27-32-20-12-5-13-21-32)34(41-26-31-18-10-4-11-19-31)33(28-43-37)40-25-30-16-8-3-9-17-30/h2-21,33-36H,22-28H2,1H3/t33?,34?,35-,36+,37+/m1/s1.
What are the key properties of (4aS,9S,9aS)-1-benzyl-4a-methoxy-7,8,9-tris(phenylmethoxy)-4,6,7,8,9,9a-hexahydro-3H-oxepino[3,2-c]oxazine?
(4aS,9S,9aS)-1-benzyl-4a-methoxy-7,8,9-tris(phenylmethoxy)-4,6,7,8,9,9a-hexahydro-3H-oxepino[3,2-c]oxazine has a molecular weight of 595.74 g/mol, XLogP of 6.32, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9S,9aS)-1-benzyl-4a-methoxy-7,8,9-tris(phenylmethoxy)-4,6,7,8,9,9a-hexahydro-3H-oxepino[3,2-c]oxazine is sourced from PubChem (CID 134843172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).