(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol

C14H26N2O5 — CID 11231925

IUPAC(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
SMILESCN1CCN(C[C@]2(CO)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)CC1
InChIInChI=1S/C14H26N2O5/c1-13(2)19-10-11(18)14(9-17,21-12(10)20-13)8-16-6-4-15(3)5-7-16/h10-12,17-18H,4-9H2,1-3H3/t10-,11-,12+,14-/m1/s1
InChIKeyMQLCJESPOTZKLA-NRWUCQMLSA-N
MW302.37 g/mol
LogP-1.17
Rot. Bonds3

About (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol

(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol (PubChem CID 11231925) has the molecular formula C14H26N2O5 and a molecular weight of 302.37 g/mol. Its IUPAC name is (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
PubChem CID11231925
Molecular FormulaC14H26N2O5
Molecular Weight302.37 g/mol
Exact Mass302.18
IUPAC Name(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
SMILESCN1CCN(C[C@]2(CO)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)CC1
InChIInChI=1S/C14H26N2O5/c1-13(2)19-10-11(18)14(9-17,21-12(10)20-13)8-16-6-4-15(3)5-7-16/h10-12,17-18H,4-9H2,1-3H3/t10-,11-,12+,14-/m1/s1
InChIKeyMQLCJESPOTZKLA-NRWUCQMLSA-N
XLogP-1.17
TPSA74.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[[(3aR,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 11485923
(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
(3aS,5R,6S,6aS)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 89766642
2,2,2',2'-tetramethylspiro[1,3-oxazinane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-ol
CID 163516414
(1R,3R)-1-(hydroxymethyl)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-3,7-diol
CID 173923064
(3aR,5R,6S,6aR)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 10378646
(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethanol
CID 10516386
(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-piperidin-1-ylethanol
CID 10612169
(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethanol
CID 10662199
(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-piperidin-1-ylethanol
CID 10756714
tert-Butyl 4-{[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]methyl}piperazine-1-carboxylate
CID 45790801
(3aR,5R,6S,6aR)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol
CID 45790811

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol (CID 11231925) is (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol is CN1CCN(C[C@]2(CO)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)CC1.
What is the InChIKey of (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The InChIKey is MQLCJESPOTZKLA-NRWUCQMLSA-N. The full InChI is InChI=1S/C14H26N2O5/c1-13(2)19-10-11(18)14(9-17,21-12(10)20-13)8-16-6-4-15(3)5-7-16/h10-12,17-18H,4-9H2,1-3H3/t10-,11-,12+,14-/m1/s1.
What are the key properties of (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol has a molecular weight of 302.37 g/mol, XLogP of -1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 11231925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).