benzyl (3aR,4R,6aS)-4-[(S)-hydroxy-[(1S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C22H25NO8 — CID 102021035

IUPACbenzyl (3aR,4R,6aS)-4-[(S)-hydroxy-[(1S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC1(C)O[C@@H]2[C@@H]([C@@H](O)C3=C[C@H]4CO[C@H](O4)C3=O)N(C(=O)OCc3ccccc3)C[C@@H]2O1
InChIInChI=1S/C22H25NO8/c1-22(2)30-15-9-23(21(26)28-10-12-6-4-3-5-7-12)16(19(15)31-22)17(24)14-8-13-11-27-20(29-13)18(14)25/h3-8,13,15-17,19-20,24H,9-11H2,1-2H3/t13-,15-,16+,17-,19-,20+/m0/s1
InChIKeyKJDIOEYQOQUGBY-CRXYMULKSA-N
MW431.44 g/mol
LogP1.14
Rot. Bonds4

About benzyl (3aR,4R,6aS)-4-[(S)-hydroxy-[(1S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

benzyl (3aR,4R,6aS)-4-[(S)-hydroxy-[(1S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 102021035) has the molecular formula C22H25NO8 and a molecular weight of 431.44 g/mol. Its IUPAC name is benzyl (3aR,4R,6aS)-4-[(S)-hydroxy-[(1S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,4R,6aS)-4-[(S)-hydroxy-[(1S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID102021035
Molecular FormulaC22H25NO8
Molecular Weight431.44 g/mol
Exact Mass431.16
IUPAC Namebenzyl (3aR,4R,6aS)-4-[(S)-hydroxy-[(1S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC1(C)O[C@@H]2[C@@H]([C@@H](O)C3=C[C@H]4CO[C@H](O4)C3=O)N(C(=O)OCc3ccccc3)C[C@@H]2O1
InChIInChI=1S/C22H25NO8/c1-22(2)30-15-9-23(21(26)28-10-12-6-4-3-5-7-12)16(19(15)31-22)17(24)14-8-13-11-27-20(29-13)18(14)25/h3-8,13,15-17,19-20,24H,9-11H2,1-2H3/t13-,15-,16+,17-,19-,20+/m0/s1
InChIKeyKJDIOEYQOQUGBY-CRXYMULKSA-N
XLogP1.14
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl (3aR,4R,6aS)-4-[(S)-hydroxy-[(1S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

tert-butyl (4S)-2,2-dimethyl-4-[(2Z)-2-[(4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ylidene]ethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 134969915
8-Hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one
CID 67342293
benzyl (3aR,4R,6aS)-4-[(1R,2S)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11165743
(2R,5R,6R,7R,8R)-2-hydroxy-7-(methoxymethoxy)-6-phenylmethoxy-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 11293261
benzyl (3aR,4R,6aS)-4-[(1S,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11304394
benzyl (4S)-4-[(S)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11773774
11-O-benzyl 10-O-ethyl (1R,2R,6R,8S,10R)-4,4-dimethyl-9-oxo-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-10,11-dicarboxylate
CID 16126483
benzyl (3aR,4R,6aS)-4-[(S)-hydroxy-[(1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 21601999
benzyl (3aS,4S,6R,6aR)-4-[(1S)-1,2-dihydroxyethyl]-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 25242616
benzyl (3aS,4S,6S,6aR)-4-[(1S)-1,2-dihydroxyethyl]-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 25242761
(3aS,4R,8R,8aR,8bS)-8-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one
CID 45254643
tert-butyl (3aR,4S,6aS)-2,2-dimethyl-4-[(2E)-2-[(1R,4R,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ylidene]ethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 177425237

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,4R,6aS)-4-[(S)-hydroxy-[(1S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of benzyl (3aR,4R,6aS)-4-[(S)-hydroxy-[(1S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 102021035) is benzyl (3aR,4R,6aS)-4-[(S)-hydroxy-[(1S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for benzyl (3aR,4R,6aS)-4-[(S)-hydroxy-[(1S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for benzyl (3aR,4R,6aS)-4-[(S)-hydroxy-[(1S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC1(C)O[C@@H]2[C@@H]([C@@H](O)C3=C[C@H]4CO[C@H](O4)C3=O)N(C(=O)OCc3ccccc3)C[C@@H]2O1.
What is the InChIKey of benzyl (3aR,4R,6aS)-4-[(S)-hydroxy-[(1S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is KJDIOEYQOQUGBY-CRXYMULKSA-N. The full InChI is InChI=1S/C22H25NO8/c1-22(2)30-15-9-23(21(26)28-10-12-6-4-3-5-7-12)16(19(15)31-22)17(24)14-8-13-11-27-20(29-13)18(14)25/h3-8,13,15-17,19-20,24H,9-11H2,1-2H3/t13-,15-,16+,17-,19-,20+/m0/s1.
What are the key properties of benzyl (3aR,4R,6aS)-4-[(S)-hydroxy-[(1S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
benzyl (3aR,4R,6aS)-4-[(S)-hydroxy-[(1S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 431.44 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,4R,6aS)-4-[(S)-hydroxy-[(1S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 102021035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).