(2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one

C22H23NO4 — CID 135022498

IUPAC(2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one
SMILESO=C1CC[C@@H]2[C@@H]3O[C@H](c4ccccc4)O[C@@H]3[C@@H](COCc3ccccc3)N12
InChIInChI=1S/C22H23NO4/c24-19-12-11-17-20-21(27-22(26-20)16-9-5-2-6-10-16)18(23(17)19)14-25-13-15-7-3-1-4-8-15/h1-10,17-18,20-22H,11-14H2/t17-,18-,20+,21-,22+/m1/s1
InChIKeyDWAKBQPYVWABLV-MPAQAYSTSA-N
MW365.43 g/mol
LogP3.06
Rot. Bonds5

About (2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one

(2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one (PubChem CID 135022498) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one.

Molecular Properties

Compound Name(2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one
PubChem CID135022498
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name(2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one
SMILESO=C1CC[C@@H]2[C@@H]3O[C@H](c4ccccc4)O[C@@H]3[C@@H](COCc3ccccc3)N12
InChIInChI=1S/C22H23NO4/c24-19-12-11-17-20-21(27-22(26-20)16-9-5-2-6-10-16)18(23(17)19)14-25-13-15-7-3-1-4-8-15/h1-10,17-18,20-22H,11-14H2/t17-,18-,20+,21-,22+/m1/s1
InChIKeyDWAKBQPYVWABLV-MPAQAYSTSA-N
XLogP3.06
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one with MolForge

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Related Compounds

(1R,2S,4R,6R,9S)-9-tert-butyl-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
CID 16724936
(2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one
CID 71713268
(2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile
CID 102140749
(2S,3aR,4R,6S,8aR,8bS)-6-methyl-2-phenyl-4-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine
CID 135022500
benzyl (2R,3R,3aR,6aS)-2-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 90661902
benzyl (3R,3aR,6aS)-2-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 368617
Benzyl 3-(benzyloxy)-2-methoxyhexahydro-4H-furo[3,2-b]pyrrole-4-carboxylate
CID 457975
N-[(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 10139550
benzyl (1S,2R,6R,8S,9R)-4,4-dimethyl-9-phenylmethoxy-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate
CID 13870659
benzyl (1S,2R,6R,8S,9S)-4,4-dimethyl-9-phenylmethoxy-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate
CID 57551890
benzyl (1S,2R,6R,8S,9S)-9-benzoyloxy-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate
CID 57551908
N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 59922389

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one?
The IUPAC name of (2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one (CID 135022498) is (2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one.
What is the SMILES notation for (2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one?
The canonical SMILES for (2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one is O=C1CC[C@@H]2[C@@H]3O[C@H](c4ccccc4)O[C@@H]3[C@@H](COCc3ccccc3)N12.
What is the InChIKey of (2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one?
The InChIKey is DWAKBQPYVWABLV-MPAQAYSTSA-N. The full InChI is InChI=1S/C22H23NO4/c24-19-12-11-17-20-21(27-22(26-20)16-9-5-2-6-10-16)18(23(17)19)14-25-13-15-7-3-1-4-8-15/h1-10,17-18,20-22H,11-14H2/t17-,18-,20+,21-,22+/m1/s1.
What are the key properties of (2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one?
(2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one has a molecular weight of 365.43 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one is sourced from PubChem (CID 135022498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).