(3aR,5R,6R,6aS)-2,2-dimethyl-5-[[(2R)-2-phenylpyrrolidin-1-yl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C18H25NO4 — CID 131632731

IUPAC(3aR,5R,6R,6aS)-2,2-dimethyl-5-[[(2R)-2-phenylpyrrolidin-1-yl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H](CN3CCC[C@@H]3c3ccccc3)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C18H25NO4/c1-18(2)22-16-15(20)14(21-17(16)23-18)11-19-10-6-9-13(19)12-7-4-3-5-8-12/h3-5,7-8,13-17,20H,6,9-11H2,1-2H3/t13-,14-,15-,16+,17-/m1/s1
InChIKeyFXRSTNMDEDRDHF-OVYGPGRDSA-N
MW319.40 g/mol
LogP2.06
Rot. Bonds3

About (3aR,5R,6R,6aS)-2,2-dimethyl-5-[[(2R)-2-phenylpyrrolidin-1-yl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aR,5R,6R,6aS)-2,2-dimethyl-5-[[(2R)-2-phenylpyrrolidin-1-yl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 131632731) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (3aR,5R,6R,6aS)-2,2-dimethyl-5-[[(2R)-2-phenylpyrrolidin-1-yl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6R,6aS)-2,2-dimethyl-5-[[(2R)-2-phenylpyrrolidin-1-yl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID131632731
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(3aR,5R,6R,6aS)-2,2-dimethyl-5-[[(2R)-2-phenylpyrrolidin-1-yl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H](CN3CCC[C@@H]3c3ccccc3)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C18H25NO4/c1-18(2)22-16-15(20)14(21-17(16)23-18)11-19-10-6-9-13(19)12-7-4-3-5-8-12/h3-5,7-8,13-17,20H,6,9-11H2,1-2H3/t13-,14-,15-,16+,17-/m1/s1
InChIKeyFXRSTNMDEDRDHF-OVYGPGRDSA-N
XLogP2.06
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6R,6aS)-2,2-dimethyl-5-[[(2R)-2-phenylpyrrolidin-1-yl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,6aS)-2,2-dimethyl-5-[[(2R)-2-phenylpyrrolidin-1-yl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6R,6aS)-2,2-dimethyl-5-[[(2R)-2-phenylpyrrolidin-1-yl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 131632731) is (3aR,5R,6R,6aS)-2,2-dimethyl-5-[[(2R)-2-phenylpyrrolidin-1-yl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6R,6aS)-2,2-dimethyl-5-[[(2R)-2-phenylpyrrolidin-1-yl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6R,6aS)-2,2-dimethyl-5-[[(2R)-2-phenylpyrrolidin-1-yl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CC1(C)O[C@H]2O[C@H](CN3CCC[C@@H]3c3ccccc3)[C@@H](O)[C@@H]2O1.
What is the InChIKey of (3aR,5R,6R,6aS)-2,2-dimethyl-5-[[(2R)-2-phenylpyrrolidin-1-yl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is FXRSTNMDEDRDHF-OVYGPGRDSA-N. The full InChI is InChI=1S/C18H25NO4/c1-18(2)22-16-15(20)14(21-17(16)23-18)11-19-10-6-9-13(19)12-7-4-3-5-8-12/h3-5,7-8,13-17,20H,6,9-11H2,1-2H3/t13-,14-,15-,16+,17-/m1/s1.
What are the key properties of (3aR,5R,6R,6aS)-2,2-dimethyl-5-[[(2R)-2-phenylpyrrolidin-1-yl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6R,6aS)-2,2-dimethyl-5-[[(2R)-2-phenylpyrrolidin-1-yl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 319.40 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,6aS)-2,2-dimethyl-5-[[(2R)-2-phenylpyrrolidin-1-yl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 131632731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).