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

C11H19NO4 — CID 10657025

IUPAC(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(2S)-pyrrolidin-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H]([C@@H]3CCCN3)[C@H](O)[C@H]2O1
InChIInChI=1S/C11H19NO4/c1-11(2)15-9-7(13)8(14-10(9)16-11)6-4-3-5-12-6/h6-10,12-13H,3-5H2,1-2H3/t6-,7-,8+,9+,10+/m0/s1
InChIKeyWLZZNSVCIQGGPR-SRQGCSHVSA-N
MW229.28 g/mol
LogP-0.02
Rot. Bonds1

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

(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(2S)-pyrrolidin-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 10657025) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-2,2-dimethyl-5-[(2S)-pyrrolidin-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(2S)-pyrrolidin-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID10657025
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(2S)-pyrrolidin-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H]([C@@H]3CCCN3)[C@H](O)[C@H]2O1
InChIInChI=1S/C11H19NO4/c1-11(2)15-9-7(13)8(14-10(9)16-11)6-4-3-5-12-6/h6-10,12-13H,3-5H2,1-2H3/t6-,7-,8+,9+,10+/m0/s1
InChIKeyWLZZNSVCIQGGPR-SRQGCSHVSA-N
XLogP-0.02
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(1R,2R,3R,6S,7S,8S)-3-(hydroxymethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1,2,7-triol
CID 72199333
3-(cyclopropylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
CID 5275348
3-(heptylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
CID 5275349
3-(dodecylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
CID 5275350
3-(dodecylamino)-3-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
CID 5275351
3-(hexadecylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
CID 5275352
3-(hexadecylamino)-3-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
CID 5275353
(3aR,5R,6S,6aR)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol
CID 10956220
(2R,5S)-5-[2-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]ethyl]oxolane-2,3,4-triol
CID 134853724
(2R,5S)-5-[2-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]ethyl]oxolane-2,3,4-triol
CID 134969718
(2R,5S)-5-[2-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]ethyl]oxolane-2,3,4-triol
CID 134969782
(3aR,5R,6S,6aR)-2,2-dimethyl-5-(propylaminomethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 10561498

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-2,2-dimethyl-5-[(2S)-pyrrolidin-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6S,6aR)-2,2-dimethyl-5-[(2S)-pyrrolidin-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 10657025) is (3aR,5R,6S,6aR)-2,2-dimethyl-5-[(2S)-pyrrolidin-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6S,6aR)-2,2-dimethyl-5-[(2S)-pyrrolidin-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6S,6aR)-2,2-dimethyl-5-[(2S)-pyrrolidin-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CC1(C)O[C@H]2O[C@H]([C@@H]3CCCN3)[C@H](O)[C@H]2O1.
What is the InChIKey of (3aR,5R,6S,6aR)-2,2-dimethyl-5-[(2S)-pyrrolidin-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is WLZZNSVCIQGGPR-SRQGCSHVSA-N. The full InChI is InChI=1S/C11H19NO4/c1-11(2)15-9-7(13)8(14-10(9)16-11)6-4-3-5-12-6/h6-10,12-13H,3-5H2,1-2H3/t6-,7-,8+,9+,10+/m0/s1.
What are the key properties of (3aR,5R,6S,6aR)-2,2-dimethyl-5-[(2S)-pyrrolidin-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(2S)-pyrrolidin-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 229.28 g/mol, XLogP of -0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-2,2-dimethyl-5-[(2S)-pyrrolidin-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 10657025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).