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

C23H27NO4 — CID 71713272

IUPAC[(2S,3aR,4R,6S,8aR,8bS)-2-phenyl-6-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methanol
SMILESOC[C@@H]1[C@H]2O[C@@H](c3ccccc3)O[C@H]2[C@H]2CC[C@@H](COCc3ccccc3)N21
InChIInChI=1S/C23H27NO4/c25-13-20-22-21(27-23(28-22)17-9-5-2-6-10-17)19-12-11-18(24(19)20)15-26-14-16-7-3-1-4-8-16/h1-10,18-23,25H,11-15H2/t18-,19+,20+,21-,22+,23-/m0/s1
InChIKeyCQJRHUAIRZMVRB-PQBVEICXSA-N
MW381.47 g/mol
LogP2.89
Rot. Bonds6

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

[(2S,3aR,4R,6S,8aR,8bS)-2-phenyl-6-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methanol (PubChem CID 71713272) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is [(2S,3aR,4R,6S,8aR,8bS)-2-phenyl-6-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methanol.

Molecular Properties

Compound Name[(2S,3aR,4R,6S,8aR,8bS)-2-phenyl-6-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methanol
PubChem CID71713272
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name[(2S,3aR,4R,6S,8aR,8bS)-2-phenyl-6-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methanol
SMILESOC[C@@H]1[C@H]2O[C@@H](c3ccccc3)O[C@H]2[C@H]2CC[C@@H](COCc3ccccc3)N21
InChIInChI=1S/C23H27NO4/c25-13-20-22-21(27-23(28-22)17-9-5-2-6-10-17)19-12-11-18(24(19)20)15-26-14-16-7-3-1-4-8-16/h1-10,18-23,25H,11-15H2/t18-,19+,20+,21-,22+,23-/m0/s1
InChIKeyCQJRHUAIRZMVRB-PQBVEICXSA-N
XLogP2.89
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3S)-3-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[7-[[(1S)-1-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-propyl]amino]heptylamino]propan-1-ol
CID 6480998
(3S)-3-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[8-[[(1S)-1-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-propyl]amino]octylamino]propan-1-ol
CID 6480999
(3S)-3-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[9-[[(1S)-1-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-propyl]amino]nonylamino]propan-1-ol
CID 6481000
(3S)-3-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[10-[[(1S)-1-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-propyl]amino]decylamino]propan-1-ol
CID 6481001
(3S)-3-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[12-[[(1S)-1-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-propyl]amino]dodecylamino]propan-1-ol
CID 6481002
Benzyl 4-(hydroxymethyl)-2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 391522
(1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 11339728
(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
benzyl (3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 13917313
(1R,2R,3R,5S,6S,7S,8S)-3-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 53493542
(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

Frequently Asked Questions

What is the IUPAC name of [(2S,3aR,4R,6S,8aR,8bS)-2-phenyl-6-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methanol?
The IUPAC name of [(2S,3aR,4R,6S,8aR,8bS)-2-phenyl-6-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methanol (CID 71713272) is [(2S,3aR,4R,6S,8aR,8bS)-2-phenyl-6-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methanol.
What is the SMILES notation for [(2S,3aR,4R,6S,8aR,8bS)-2-phenyl-6-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methanol?
The canonical SMILES for [(2S,3aR,4R,6S,8aR,8bS)-2-phenyl-6-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methanol is OC[C@@H]1[C@H]2O[C@@H](c3ccccc3)O[C@H]2[C@H]2CC[C@@H](COCc3ccccc3)N21.
What is the InChIKey of [(2S,3aR,4R,6S,8aR,8bS)-2-phenyl-6-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methanol?
The InChIKey is CQJRHUAIRZMVRB-PQBVEICXSA-N. The full InChI is InChI=1S/C23H27NO4/c25-13-20-22-21(27-23(28-22)17-9-5-2-6-10-17)19-12-11-18(24(19)20)15-26-14-16-7-3-1-4-8-16/h1-10,18-23,25H,11-15H2/t18-,19+,20+,21-,22+,23-/m0/s1.
What are the key properties of [(2S,3aR,4R,6S,8aR,8bS)-2-phenyl-6-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methanol?
[(2S,3aR,4R,6S,8aR,8bS)-2-phenyl-6-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methanol has a molecular weight of 381.47 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aR,4R,6S,8aR,8bS)-2-phenyl-6-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methanol is sourced from PubChem (CID 71713272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).