(3aS,6aR)-6-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole

C19H27NO5 — CID 102228592

IUPAC(3aS,6aR)-6-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC1(C)OCC(C2[C@@H]3OC(C)(C)O[C@@H]3C(Cc3ccccc3)N2O)O1
InChIInChI=1S/C19H27NO5/c1-18(2)22-11-14(23-18)15-17-16(24-19(3,4)25-17)13(20(15)21)10-12-8-6-5-7-9-12/h5-9,13-17,21H,10-11H2,1-4H3/t13?,14?,15?,16-,17+/m1/s1
InChIKeyNNWQAQRXXBYKQZ-PPRXNKMGSA-N
MW349.43 g/mol
LogP2.34
Rot. Bonds3

About (3aS,6aR)-6-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole

(3aS,6aR)-6-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (PubChem CID 102228592) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is (3aS,6aR)-6-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-6-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
PubChem CID102228592
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name(3aS,6aR)-6-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC1(C)OCC(C2[C@@H]3OC(C)(C)O[C@@H]3C(Cc3ccccc3)N2O)O1
InChIInChI=1S/C19H27NO5/c1-18(2)22-11-14(23-18)15-17-16(24-19(3,4)25-17)13(20(15)21)10-12-8-6-5-7-9-12/h5-9,13-17,21H,10-11H2,1-4H3/t13?,14?,15?,16-,17+/m1/s1
InChIKeyNNWQAQRXXBYKQZ-PPRXNKMGSA-N
XLogP2.34
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-6-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-6-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The IUPAC name of (3aS,6aR)-6-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (CID 102228592) is (3aS,6aR)-6-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-6-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The canonical SMILES for (3aS,6aR)-6-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is CC1(C)OCC(C2[C@@H]3OC(C)(C)O[C@@H]3C(Cc3ccccc3)N2O)O1.
What is the InChIKey of (3aS,6aR)-6-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The InChIKey is NNWQAQRXXBYKQZ-PPRXNKMGSA-N. The full InChI is InChI=1S/C19H27NO5/c1-18(2)22-11-14(23-18)15-17-16(24-19(3,4)25-17)13(20(15)21)10-12-8-6-5-7-9-12/h5-9,13-17,21H,10-11H2,1-4H3/t13?,14?,15?,16-,17+/m1/s1.
What are the key properties of (3aS,6aR)-6-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
(3aS,6aR)-6-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole has a molecular weight of 349.43 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-6-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is sourced from PubChem (CID 102228592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).