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

C18H23NO5 — CID 14355175

IUPAC(3aS,6R,6aR)-6-hydroxy-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[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)N1[C@@H](CO)c1ccccc1
InChIInChI=1S/C18H23NO5/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/h1,3-4,7-8,13-16,20-21H,2,5-6,9-11H2/t13-,14+,15-,16+/m0/s1
InChIKeyCOGISFQOGFBVLT-XUWVNRHRSA-N
MW333.38 g/mol
LogP1.33
Rot. Bonds3

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

(3aS,6R,6aR)-6-hydroxy-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one (PubChem CID 14355175) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (3aS,6R,6aR)-6-hydroxy-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-6-hydroxy-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one
PubChem CID14355175
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(3aS,6R,6aR)-6-hydroxy-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[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)N1[C@@H](CO)c1ccccc1
InChIInChI=1S/C18H23NO5/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/h1,3-4,7-8,13-16,20-21H,2,5-6,9-11H2/t13-,14+,15-,16+/m0/s1
InChIKeyCOGISFQOGFBVLT-XUWVNRHRSA-N
XLogP1.33
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

Udonitrectag
CID 86287629
(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
(4R)-3-[(2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 118423801
(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
methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11048768
(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,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
(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
methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10502597
methyl (4R,5R)-5-[benzyl-[(2S)-1-hydroxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10569936

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-6-hydroxy-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one?
The IUPAC name of (3aS,6R,6aR)-6-hydroxy-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one (CID 14355175) is (3aS,6R,6aR)-6-hydroxy-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[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)-6-hydroxy-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one?
The canonical SMILES for (3aS,6R,6aR)-6-hydroxy-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[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)N1[C@@H](CO)c1ccccc1.
What is the InChIKey of (3aS,6R,6aR)-6-hydroxy-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one?
The InChIKey is COGISFQOGFBVLT-XUWVNRHRSA-N. The full InChI is InChI=1S/C18H23NO5/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/h1,3-4,7-8,13-16,20-21H,2,5-6,9-11H2/t13-,14+,15-,16+/m0/s1.
What are the key properties of (3aS,6R,6aR)-6-hydroxy-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one?
(3aS,6R,6aR)-6-hydroxy-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one has a molecular weight of 333.38 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-6-hydroxy-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 14355175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).