(3aS,6R,6aR)-5-benzyl-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one

C17H21NO4 — CID 14706776

IUPAC(3aS,6R,6aR)-5-benzyl-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one
SMILESO=C1[C@H]2OC3(CCCCC3)O[C@H]2[C@@H](O)N1Cc1ccccc1
InChIInChI=1S/C17H21NO4/c19-15-13-14(22-17(21-13)9-5-2-6-10-17)16(20)18(15)11-12-7-3-1-4-8-12/h1,3-4,7-8,13-15,19H,2,5-6,9-11H2/t13-,14+,15-/m1/s1
InChIKeyFFYOZOFROUSIRT-QLFBSQMISA-N
MW303.36 g/mol
LogP1.79
Rot. Bonds2

About (3aS,6R,6aR)-5-benzyl-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one

(3aS,6R,6aR)-5-benzyl-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one (PubChem CID 14706776) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (3aS,6R,6aR)-5-benzyl-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-5-benzyl-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one
PubChem CID14706776
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(3aS,6R,6aR)-5-benzyl-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one
SMILESO=C1[C@H]2OC3(CCCCC3)O[C@H]2[C@@H](O)N1Cc1ccccc1
InChIInChI=1S/C17H21NO4/c19-15-13-14(22-17(21-13)9-5-2-6-10-17)16(20)18(15)11-12-7-3-1-4-8-12/h1,3-4,7-8,13-15,19H,2,5-6,9-11H2/t13-,14+,15-/m1/s1
InChIKeyFFYOZOFROUSIRT-QLFBSQMISA-N
XLogP1.79
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6R,6aR)-5-benzyl-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-1-benzyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one
CID 162648255
(4R)-1-benzyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrrolidin-2-one
CID 162656015
(4S)-1-benzyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrrolidin-2-one
CID 162667275
(4S)-1-benzyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one
CID 162670915
(4S)-1-benzyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one
CID 162675752
(4R)-1-benzyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one
CID 162677199
(3aS,4R,6aR)-5-benzyl-4-hydroxy-2,2-dimethyl-4-(trifluoromethyl)-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrol-6-one
CID 168331635
(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
(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-hydroxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione
CID 14355166

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-5-benzyl-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one?
The IUPAC name of (3aS,6R,6aR)-5-benzyl-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one (CID 14706776) is (3aS,6R,6aR)-5-benzyl-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one.
What is the SMILES notation for (3aS,6R,6aR)-5-benzyl-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one?
The canonical SMILES for (3aS,6R,6aR)-5-benzyl-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one is O=C1[C@H]2OC3(CCCCC3)O[C@H]2[C@@H](O)N1Cc1ccccc1.
What is the InChIKey of (3aS,6R,6aR)-5-benzyl-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one?
The InChIKey is FFYOZOFROUSIRT-QLFBSQMISA-N. The full InChI is InChI=1S/C17H21NO4/c19-15-13-14(22-17(21-13)9-5-2-6-10-17)16(20)18(15)11-12-7-3-1-4-8-12/h1,3-4,7-8,13-15,19H,2,5-6,9-11H2/t13-,14+,15-/m1/s1.
What are the key properties of (3aS,6R,6aR)-5-benzyl-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one?
(3aS,6R,6aR)-5-benzyl-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one has a molecular weight of 303.36 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-5-benzyl-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 14706776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).