(3aR,6aS)-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione

C18H21NO5 — CID 14355166

IUPAC(3aR,6aS)-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione
SMILESO=C1[C@H]2OC3(CCCCC3)O[C@H]2C(=O)N1[C@@H](CO)c1ccccc1
InChIInChI=1S/C18H21NO5/c20-11-13(12-7-3-1-4-8-12)19-16(21)14-15(17(19)22)24-18(23-14)9-5-2-6-10-18/h1,3-4,7-8,13-15,20H,2,5-6,9-11H2/t13-,14-,15+/m0/s1
InChIKeyVYQXEHLPNZYOAE-SOUVJXGZSA-N
MW331.37 g/mol
LogP1.53
Rot. Bonds3

About (3aR,6aS)-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione

(3aR,6aS)-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione (PubChem CID 14355166) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is (3aR,6aS)-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione
PubChem CID14355166
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name(3aR,6aS)-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione
SMILESO=C1[C@H]2OC3(CCCCC3)O[C@H]2C(=O)N1[C@@H](CO)c1ccccc1
InChIInChI=1S/C18H21NO5/c20-11-13(12-7-3-1-4-8-12)19-16(21)14-15(17(19)22)24-18(23-14)9-5-2-6-10-18/h1,3-4,7-8,13-15,20H,2,5-6,9-11H2/t13-,14-,15+/m0/s1
InChIKeyVYQXEHLPNZYOAE-SOUVJXGZSA-N
XLogP1.53
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1S,5R,6R)-3-benzyl-6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-7,8-dioxa-3-azabicyclo[3.2.1]octan-4-one
CID 46228964
(1S,5R,6R)-3-benzyl-6-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-7,8-dioxa-3-azabicyclo[3.2.1]octan-4-one
CID 46228965
(1R,4R,5S,7R)-3,4-dibenzyl-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
CID 118710399
(3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrol-6-one
CID 168331637
(3aR,6aS)-5-benzyl-2,2-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-4,6-dione
CID 12056364
(1S,4R,5R,7R)-3,4-dibenzyl-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
CID 129903871
(1R,5S,6R)-3-benzyl-6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-7,8-dioxa-3-azabicyclo[3.2.1]octan-4-one
CID 129903995
(1R,5S,6R)-3-benzyl-6-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-7,8-dioxa-3-azabicyclo[3.2.1]octan-4-one
CID 129904088
(3aS,6aR)-5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione
CID 14706775
(3aS,6S,6aR)-5-benzyl-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one
CID 14706777
(3aR,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione
CID 14355164
(3aR,6S,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one
CID 14355170

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione?
The IUPAC name of (3aR,6aS)-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione (CID 14355166) is (3aR,6aS)-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione is O=C1[C@H]2OC3(CCCCC3)O[C@H]2C(=O)N1[C@@H](CO)c1ccccc1.
What is the InChIKey of (3aR,6aS)-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione?
The InChIKey is VYQXEHLPNZYOAE-SOUVJXGZSA-N. The full InChI is InChI=1S/C18H21NO5/c20-11-13(12-7-3-1-4-8-12)19-16(21)14-15(17(19)22)24-18(23-14)9-5-2-6-10-18/h1,3-4,7-8,13-15,20H,2,5-6,9-11H2/t13-,14-,15+/m0/s1.
What are the key properties of (3aR,6aS)-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione?
(3aR,6aS)-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione has a molecular weight of 331.37 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione is sourced from PubChem (CID 14355166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).