(2R)-1-benzyl-2-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-3-phenylmethoxy-2,5-dihydropyrrole

C28H29NO3 — CID 11373711

IUPAC(2R)-1-benzyl-2-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-3-phenylmethoxy-2,5-dihydropyrrole
SMILESC1=C(OCc2ccccc2)[C@@H]([C@@H]2CCO[C@H](c3ccccc3)O2)N(Cc2ccccc2)C1
InChIInChI=1S/C28H29NO3/c1-4-10-22(11-5-1)20-29-18-16-25(31-21-23-12-6-2-7-13-23)27(29)26-17-19-30-28(32-26)24-14-8-3-9-15-24/h1-16,26-28H,17-21H2/t26-,27-,28-/m0/s1
InChIKeyPJKJGGIFLHPLSX-KCHLEUMXSA-N
MW427.54 g/mol
LogP5.48
Rot. Bonds7

About (2R)-1-benzyl-2-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-3-phenylmethoxy-2,5-dihydropyrrole

(2R)-1-benzyl-2-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-3-phenylmethoxy-2,5-dihydropyrrole (PubChem CID 11373711) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is (2R)-1-benzyl-2-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-3-phenylmethoxy-2,5-dihydropyrrole.

Molecular Properties

Compound Name(2R)-1-benzyl-2-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-3-phenylmethoxy-2,5-dihydropyrrole
PubChem CID11373711
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name(2R)-1-benzyl-2-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-3-phenylmethoxy-2,5-dihydropyrrole
SMILESC1=C(OCc2ccccc2)[C@@H]([C@@H]2CCO[C@H](c3ccccc3)O2)N(Cc2ccccc2)C1
InChIInChI=1S/C28H29NO3/c1-4-10-22(11-5-1)20-29-18-16-25(31-21-23-12-6-2-7-13-23)27(29)26-17-19-30-28(32-26)24-14-8-3-9-15-24/h1-16,26-28H,17-21H2/t26-,27-,28-/m0/s1
InChIKeyPJKJGGIFLHPLSX-KCHLEUMXSA-N
XLogP5.48
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-benzyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-2,5-dihydropyrrole
CID 101016406
(4aR,6S,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 101011075
[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane
CID 16688961
(3S,3aS,6aR)-2-benzyl-3-phenyl-3a,4,5,6a-tetrahydro-3H-furo[3,2-d][1,2]oxazole
CID 23649728
(1S,4R,8aR)-2-benzyl-1,4-diphenyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 15496859
(2R)-2-[(2S)-oxiran-2-yl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 10640735
(6S)-6-phenyl-4-phenylmethoxy-3,6-dihydro-2H-pyran
CID 146166263
4-methyl-2-phenyl-1,3-dioxolane;phenylmethoxymethylbenzene
CID 175322944
4-(oxiran-2-ylmethoxymethyl)-2-phenyl-1,3-dioxane
CID 163610147
2-phenylmethoxyoxetane
CID 23030739
(Z)-2-hydroxy-2-[(2S,3R)-3-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]oxiran-2-yl]ethenediazonium
CID 135877972
(3aR,6S,6aR)-4-benzyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-amine
CID 57017760

Frequently Asked Questions

What is the IUPAC name of (2R)-1-benzyl-2-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-3-phenylmethoxy-2,5-dihydropyrrole?
The IUPAC name of (2R)-1-benzyl-2-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-3-phenylmethoxy-2,5-dihydropyrrole (CID 11373711) is (2R)-1-benzyl-2-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-3-phenylmethoxy-2,5-dihydropyrrole.
What is the SMILES notation for (2R)-1-benzyl-2-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-3-phenylmethoxy-2,5-dihydropyrrole?
The canonical SMILES for (2R)-1-benzyl-2-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-3-phenylmethoxy-2,5-dihydropyrrole is C1=C(OCc2ccccc2)[C@@H]([C@@H]2CCO[C@H](c3ccccc3)O2)N(Cc2ccccc2)C1.
What is the InChIKey of (2R)-1-benzyl-2-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-3-phenylmethoxy-2,5-dihydropyrrole?
The InChIKey is PJKJGGIFLHPLSX-KCHLEUMXSA-N. The full InChI is InChI=1S/C28H29NO3/c1-4-10-22(11-5-1)20-29-18-16-25(31-21-23-12-6-2-7-13-23)27(29)26-17-19-30-28(32-26)24-14-8-3-9-15-24/h1-16,26-28H,17-21H2/t26-,27-,28-/m0/s1.
What are the key properties of (2R)-1-benzyl-2-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-3-phenylmethoxy-2,5-dihydropyrrole?
(2R)-1-benzyl-2-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-3-phenylmethoxy-2,5-dihydropyrrole has a molecular weight of 427.54 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-benzyl-2-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-3-phenylmethoxy-2,5-dihydropyrrole is sourced from PubChem (CID 11373711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).