benzyl (3aR,5R,6S,6aR)-5-benzyl-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate

C23H25NO6 — CID 134831443

IUPACbenzyl (3aR,5R,6S,6aR)-5-benzyl-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
SMILESCC1(C)O[C@@H]2[C@@H](OC=O)[C@@H](Cc3ccccc3)N(C(=O)OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C23H25NO6/c1-23(2)29-20-19(28-15-25)18(13-16-9-5-3-6-10-16)24(21(20)30-23)22(26)27-14-17-11-7-4-8-12-17/h3-12,15,18-21H,13-14H2,1-2H3/t18-,19+,20-,21-/m1/s1
InChIKeyFBVWJGLCERALBP-PLACYPQZSA-N
MW411.45 g/mol
LogP3.27
Rot. Bonds6

About benzyl (3aR,5R,6S,6aR)-5-benzyl-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate

benzyl (3aR,5R,6S,6aR)-5-benzyl-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate (PubChem CID 134831443) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is benzyl (3aR,5R,6S,6aR)-5-benzyl-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,5R,6S,6aR)-5-benzyl-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
PubChem CID134831443
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Namebenzyl (3aR,5R,6S,6aR)-5-benzyl-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
SMILESCC1(C)O[C@@H]2[C@@H](OC=O)[C@@H](Cc3ccccc3)N(C(=O)OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C23H25NO6/c1-23(2)29-20-19(28-15-25)18(13-16-9-5-3-6-10-16)24(21(20)30-23)22(26)27-14-17-11-7-4-8-12-17/h3-12,15,18-21H,13-14H2,1-2H3/t18-,19+,20-,21-/m1/s1
InChIKeyFBVWJGLCERALBP-PLACYPQZSA-N
XLogP3.27
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (3aR,5R,6S,6aR)-5-benzyl-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,5R,6S,6aR)-5-benzyl-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate?
The IUPAC name of benzyl (3aR,5R,6S,6aR)-5-benzyl-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate (CID 134831443) is benzyl (3aR,5R,6S,6aR)-5-benzyl-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate.
What is the SMILES notation for benzyl (3aR,5R,6S,6aR)-5-benzyl-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate?
The canonical SMILES for benzyl (3aR,5R,6S,6aR)-5-benzyl-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate is CC1(C)O[C@@H]2[C@@H](OC=O)[C@@H](Cc3ccccc3)N(C(=O)OCc3ccccc3)[C@@H]2O1.
What is the InChIKey of benzyl (3aR,5R,6S,6aR)-5-benzyl-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate?
The InChIKey is FBVWJGLCERALBP-PLACYPQZSA-N. The full InChI is InChI=1S/C23H25NO6/c1-23(2)29-20-19(28-15-25)18(13-16-9-5-3-6-10-16)24(21(20)30-23)22(26)27-14-17-11-7-4-8-12-17/h3-12,15,18-21H,13-14H2,1-2H3/t18-,19+,20-,21-/m1/s1.
What are the key properties of benzyl (3aR,5R,6S,6aR)-5-benzyl-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate?
benzyl (3aR,5R,6S,6aR)-5-benzyl-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate has a molecular weight of 411.45 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,5R,6S,6aR)-5-benzyl-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate is sourced from PubChem (CID 134831443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).