(1S)-1-[(3aR,4R,6aS)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol

C17H25NO4 — CID 139093777

IUPAC(1S)-1-[(3aR,4R,6aS)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
SMILESC[C@@H](c1ccccc1)N1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1[C@H](O)CO
InChIInChI=1S/C17H25NO4/c1-11(12-7-5-4-6-8-12)18-9-14-16(15(18)13(20)10-19)22-17(2,3)21-14/h4-8,11,13-16,19-20H,9-10H2,1-3H3/t11-,13+,14-,15+,16-/m0/s1
InChIKeyUAYPJXCREUAOCN-HSZNGYFJSA-N
MW307.39 g/mol
LogP1.31
Rot. Bonds4

About (1S)-1-[(3aR,4R,6aS)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol

(1S)-1-[(3aR,4R,6aS)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol (PubChem CID 139093777) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (1S)-1-[(3aR,4R,6aS)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(3aR,4R,6aS)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
PubChem CID139093777
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(1S)-1-[(3aR,4R,6aS)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
SMILESC[C@@H](c1ccccc1)N1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1[C@H](O)CO
InChIInChI=1S/C17H25NO4/c1-11(12-7-5-4-6-8-12)18-9-14-16(15(18)13(20)10-19)22-17(2,3)21-14/h4-8,11,13-16,19-20H,9-10H2,1-3H3/t11-,13+,14-,15+,16-/m0/s1
InChIKeyUAYPJXCREUAOCN-HSZNGYFJSA-N
XLogP1.31
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S)-1-[(3aR,4R,6aS)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol with MolForge

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Related Compounds

(2R,3R,4S)-1-benzyl-2-[[(Z)-octadec-9-enoxy]methyl]pyrrolidine-3,4-diol
CID 44238158
3,4-Pyrrolidinediol, 2-(1,2-dihydroxyethyl)-1-(phenylmethyl)-, (2S-(22alpha(R*),3beta,4beta))-
CID 451999
N-Benzyl-1,4-dideoxy-1,4-imino-D-glucitol
CID 451995
N-Benzyl-1,4-dideoxy-1,4-imino-D-allitol
CID 452014
[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol
CID 10858312
(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol
CID 11221002
(3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11345972
[(3aR,4R,6R,6aR)-4-[benzyl(hydroxy)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 101165636
(3aS,4R,6aR)-5-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 134969947
(2S,3S,4R)-1-benzyl-2-[(1S)-1,2-dihydroxyethyl]pyrrolidine-3,4-diol
CID 14101285
(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(dimethylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol
CID 28962347
(3S)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499638

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3aR,4R,6aS)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(3aR,4R,6aS)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol (CID 139093777) is (1S)-1-[(3aR,4R,6aS)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(3aR,4R,6aS)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(3aR,4R,6aS)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol is C[C@@H](c1ccccc1)N1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1[C@H](O)CO.
What is the InChIKey of (1S)-1-[(3aR,4R,6aS)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol?
The InChIKey is UAYPJXCREUAOCN-HSZNGYFJSA-N. The full InChI is InChI=1S/C17H25NO4/c1-11(12-7-5-4-6-8-12)18-9-14-16(15(18)13(20)10-19)22-17(2,3)21-14/h4-8,11,13-16,19-20H,9-10H2,1-3H3/t11-,13+,14-,15+,16-/m0/s1.
What are the key properties of (1S)-1-[(3aR,4R,6aS)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol?
(1S)-1-[(3aR,4R,6aS)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol has a molecular weight of 307.39 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3aR,4R,6aS)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 139093777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).