(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

C23H27NO3 — CID 135022500

IUPAC(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
SMILESC[C@H]1CC[C@@H]2[C@@H]3O[C@H](c4ccccc4)O[C@@H]3[C@@H](COCc3ccccc3)N21
InChIInChI=1S/C23H27NO3/c1-16-12-13-19-21-22(27-23(26-21)18-10-6-3-7-11-18)20(24(16)19)15-25-14-17-8-4-2-5-9-17/h2-11,16,19-23H,12-15H2,1H3/t16-,19+,20+,21-,22+,23-/m0/s1
InChIKeyIKXVPXAIEMKXLO-CMYXFABPSA-N
MW365.47 g/mol
LogP3.92
Rot. Bonds5

About (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

(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 (PubChem CID 135022500) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135022500
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name(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
SMILESC[C@H]1CC[C@@H]2[C@@H]3O[C@H](c4ccccc4)O[C@@H]3[C@@H](COCc3ccccc3)N21
InChIInChI=1S/C23H27NO3/c1-16-12-13-19-21-22(27-23(26-21)18-10-6-3-7-11-18)20(24(16)19)15-25-14-17-8-4-2-5-9-17/h2-11,16,19-23H,12-15H2,1H3/t16-,19+,20+,21-,22+,23-/m0/s1
InChIKeyIKXVPXAIEMKXLO-CMYXFABPSA-N
XLogP3.92
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

N-[[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N'-[[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]dodecane-1,12-diamine
CID 76330059
N-[[(3aS,5S,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N'-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]dodecane-1,12-diamine
CID 76333678
(1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 11339728
N-[[(3aS,5S,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N'-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]decane-1,10-diamine
CID 76315525
(1R,7aR)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 11632199
(1S,2S,3S,5S,8S)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 46188980
benzyl (1S,2R,6R,8S,9S)-9-azido-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate
CID 66553538
(1R,7aS)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 101550877
(2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile
CID 102140748
(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
(5S,6R,7R,7aS)-7a-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 134842652
(2'S,3aR,5R,6R,6aR)-1'-benzyl-2,2,2'-trimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine]
CID 134845130

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CC[C@@H]2[C@@H]3O[C@H](c4ccccc4)O[C@@H]3[C@@H](COCc3ccccc3)N21.
What is the InChIKey of (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?
The InChIKey is IKXVPXAIEMKXLO-CMYXFABPSA-N. The full InChI is InChI=1S/C23H27NO3/c1-16-12-13-19-21-22(27-23(26-21)18-10-6-3-7-11-18)20(24(16)19)15-25-14-17-8-4-2-5-9-17/h2-11,16,19-23H,12-15H2,1H3/t16-,19+,20+,21-,22+,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 365.47 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135022500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).