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

C11H21NO4 — CID 10561498

IUPAC(3aR,5R,6S,6aR)-2,2-dimethyl-5-(propylaminomethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCCCNC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C11H21NO4/c1-4-5-12-6-7-8(13)9-10(14-7)16-11(2,3)15-9/h7-10,12-13H,4-6H2,1-3H3/t7-,8+,9-,10-/m1/s1
InChIKeyGAVHWKJVRVDDOD-UTINFBMNSA-N
MW231.29 g/mol
LogP0.22
Rot. Bonds4

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

(3aR,5R,6S,6aR)-2,2-dimethyl-5-(propylaminomethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 10561498) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-2,2-dimethyl-5-(propylaminomethyl)-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-(propylaminomethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID10561498
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name(3aR,5R,6S,6aR)-2,2-dimethyl-5-(propylaminomethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCCCNC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C11H21NO4/c1-4-5-12-6-7-8(13)9-10(14-7)16-11(2,3)15-9/h7-10,12-13H,4-6H2,1-3H3/t7-,8+,9-,10-/m1/s1
InChIKeyGAVHWKJVRVDDOD-UTINFBMNSA-N
XLogP0.22
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(2S,3S,4S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]pyrrolidin-1-ium-3,4-diol
CID 72199648
(2R,3S,4S)-2-[[1-(hydroxymethyl)propylamino]methyl]-5-methoxy-tetrahydrofuran-3,4-diol
CID 478936
(3aR,5R,6S,6aR)-5-(aminomethyl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol
CID 10921304
(1R)-1-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanol
CID 53852227
2,2,2-trifluoro-N-[[(5R)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]acetamide
CID 53779768
2-[Ethyl-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]amino]ethanol
CID 412309
beta-D-Ribofuranoside,3-O-(1-methylethylidene)-, hydrobromide
CID 24194527
(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
(3aR,5R,6S,6aR)-5-[(Dimethylamino)methyl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol
CID 10242463
(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(morpholin-4-yl)methyl]-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol
CID 10978164
(3aR,5R)-5-[(dimethylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 134857814
GlyTouCan:G02801EQ
CID 168356874

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-2,2-dimethyl-5-(propylaminomethyl)-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-(propylaminomethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 10561498) is (3aR,5R,6S,6aR)-2,2-dimethyl-5-(propylaminomethyl)-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-(propylaminomethyl)-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-(propylaminomethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CCCNC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of (3aR,5R,6S,6aR)-2,2-dimethyl-5-(propylaminomethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is GAVHWKJVRVDDOD-UTINFBMNSA-N. The full InChI is InChI=1S/C11H21NO4/c1-4-5-12-6-7-8(13)9-10(14-7)16-11(2,3)15-9/h7-10,12-13H,4-6H2,1-3H3/t7-,8+,9-,10-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-2,2-dimethyl-5-(propylaminomethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6S,6aR)-2,2-dimethyl-5-(propylaminomethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 231.29 g/mol, XLogP of 0.22, 4 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-(propylaminomethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 10561498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).