2-[(3aR,4S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole

C16H23NO5 — CID 10244821

IUPAC2-[(3aR,4S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole
SMILESCC1(C)OCC(C2O[C@@H](c3ccc[nH]3)[C@H]3OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C16H23NO5/c1-15(2)18-8-10(20-15)12-14-13(21-16(3,4)22-14)11(19-12)9-6-5-7-17-9/h5-7,10-14,17H,8H2,1-4H3/t10?,11-,12?,13+,14-/m0/s1
InChIKeyLAFDWZISIRSUAL-XTNFGFQESA-N
MW309.36 g/mol
LogP2.13
Rot. Bonds2

About 2-[(3aR,4S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole

2-[(3aR,4S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole (PubChem CID 10244821) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-[(3aR,4S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole.

Molecular Properties

Compound Name2-[(3aR,4S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole
PubChem CID10244821
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name2-[(3aR,4S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole
SMILESCC1(C)OCC(C2O[C@@H](c3ccc[nH]3)[C@H]3OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C16H23NO5/c1-15(2)18-8-10(20-15)12-14-13(21-16(3,4)22-14)11(19-12)9-6-5-7-17-9/h5-7,10-14,17H,8H2,1-4H3/t10?,11-,12?,13+,14-/m0/s1
InChIKeyLAFDWZISIRSUAL-XTNFGFQESA-N
XLogP2.13
TPSA61.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole?
The IUPAC name of 2-[(3aR,4S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole (CID 10244821) is 2-[(3aR,4S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole.
What is the SMILES notation for 2-[(3aR,4S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole?
The canonical SMILES for 2-[(3aR,4S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole is CC1(C)OCC(C2O[C@@H](c3ccc[nH]3)[C@H]3OC(C)(C)O[C@@H]23)O1.
What is the InChIKey of 2-[(3aR,4S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole?
The InChIKey is LAFDWZISIRSUAL-XTNFGFQESA-N. The full InChI is InChI=1S/C16H23NO5/c1-15(2)18-8-10(20-15)12-14-13(21-16(3,4)22-14)11(19-12)9-6-5-7-17-9/h5-7,10-14,17H,8H2,1-4H3/t10?,11-,12?,13+,14-/m0/s1.
What are the key properties of 2-[(3aR,4S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole?
2-[(3aR,4S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole has a molecular weight of 309.36 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole is sourced from PubChem (CID 10244821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).