(3aS,6R,7R,8S,8aS)-1-benzyl-3a-methoxy-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-oxepino[3,2-b]pyrrole

C37H41NO5 — CID 134843174

IUPAC(3aS,6R,7R,8S,8aS)-1-benzyl-3a-methoxy-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-oxepino[3,2-b]pyrrole
SMILESCO[C@]12CCN(Cc3ccccc3)[C@H]1[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)CO2
InChIInChI=1S/C37H41NO5/c1-39-37-22-23-38(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
InChIKeyLLJOSVNGJLANLD-VIMWANRLSA-N
MW579.74 g/mol
LogP6.39
Rot. Bonds12

About (3aS,6R,7R,8S,8aS)-1-benzyl-3a-methoxy-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-oxepino[3,2-b]pyrrole

(3aS,6R,7R,8S,8aS)-1-benzyl-3a-methoxy-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-oxepino[3,2-b]pyrrole (PubChem CID 134843174) has the molecular formula C37H41NO5 and a molecular weight of 579.74 g/mol. Its IUPAC name is (3aS,6R,7R,8S,8aS)-1-benzyl-3a-methoxy-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-oxepino[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,6R,7R,8S,8aS)-1-benzyl-3a-methoxy-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-oxepino[3,2-b]pyrrole
PubChem CID134843174
Molecular FormulaC37H41NO5
Molecular Weight579.74 g/mol
Exact Mass579.30
IUPAC Name(3aS,6R,7R,8S,8aS)-1-benzyl-3a-methoxy-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-oxepino[3,2-b]pyrrole
SMILESCO[C@]12CCN(Cc3ccccc3)[C@H]1[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)CO2
InChIInChI=1S/C37H41NO5/c1-39-37-22-23-38(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
InChIKeyLLJOSVNGJLANLD-VIMWANRLSA-N
XLogP6.39
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,6R,7R,8S,8aS)-1-benzyl-3a-methoxy-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-oxepino[3,2-b]pyrrole with MolForge

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Related Compounds

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CID 10677610
(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enylpyrrolidine
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(1S,2R)-N-benzyl-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine
CID 11420263
(3aS,4R,6R,6aR)-5-benzyl-4-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 15384305
(3S)-3-[(3aS,4R,6R,6aR)-5-benzyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-(methoxymethoxy)propan-1-ol
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(2R,4aR,6R,7R,8R,8aS)-7-(dibenzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 21576352
(3S)-2-benzyl-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine
CID 25209237
(3R,4R,5R,6S,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enylazepan-3-ol
CID 57327255

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,7R,8S,8aS)-1-benzyl-3a-methoxy-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-oxepino[3,2-b]pyrrole?
The IUPAC name of (3aS,6R,7R,8S,8aS)-1-benzyl-3a-methoxy-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-oxepino[3,2-b]pyrrole (CID 134843174) is (3aS,6R,7R,8S,8aS)-1-benzyl-3a-methoxy-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-oxepino[3,2-b]pyrrole.
What is the SMILES notation for (3aS,6R,7R,8S,8aS)-1-benzyl-3a-methoxy-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-oxepino[3,2-b]pyrrole?
The canonical SMILES for (3aS,6R,7R,8S,8aS)-1-benzyl-3a-methoxy-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-oxepino[3,2-b]pyrrole is CO[C@]12CCN(Cc3ccccc3)[C@H]1[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)CO2.
What is the InChIKey of (3aS,6R,7R,8S,8aS)-1-benzyl-3a-methoxy-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-oxepino[3,2-b]pyrrole?
The InChIKey is LLJOSVNGJLANLD-VIMWANRLSA-N. The full InChI is InChI=1S/C37H41NO5/c1-39-37-22-23-38(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 (3aS,6R,7R,8S,8aS)-1-benzyl-3a-methoxy-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-oxepino[3,2-b]pyrrole?
(3aS,6R,7R,8S,8aS)-1-benzyl-3a-methoxy-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-oxepino[3,2-b]pyrrole has a molecular weight of 579.74 g/mol, XLogP of 6.39, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7R,8S,8aS)-1-benzyl-3a-methoxy-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-oxepino[3,2-b]pyrrole is sourced from PubChem (CID 134843174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).