(3aS,4R,7S,7aR)-7-amino-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol

C9H18N2O4 — CID 174154793

IUPAC(3aS,4R,7S,7aR)-7-amino-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](N)C(O)O[C@@H]2CN
InChIInChI=1S/C9H18N2O4/c1-9(2)14-6-4(3-10)13-8(12)5(11)7(6)15-9/h4-8,12H,3,10-11H2,1-2H3/t4-,5+,6+,7-,8?/m1/s1
InChIKeyIULHEVAYDNNXRF-XLSKCSLXSA-N
MW218.25 g/mol
LogP-1.49
Rot. Bonds1

About (3aS,4R,7S,7aR)-7-amino-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol

(3aS,4R,7S,7aR)-7-amino-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol (PubChem CID 174154793) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-7-amino-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol.

Molecular Properties

Compound Name(3aS,4R,7S,7aR)-7-amino-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
PubChem CID174154793
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name(3aS,4R,7S,7aR)-7-amino-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](N)C(O)O[C@@H]2CN
InChIInChI=1S/C9H18N2O4/c1-9(2)14-6-4(3-10)13-8(12)5(11)7(6)15-9/h4-8,12H,3,10-11H2,1-2H3/t4-,5+,6+,7-,8?/m1/s1
InChIKeyIULHEVAYDNNXRF-XLSKCSLXSA-N
XLogP-1.49
TPSA99.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aS,4R,7S,7aR)-7-amino-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol with MolForge

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Related Compounds

[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanamine
CID 7057290
[(3aR,7S,7aR)-7-amino-6-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 174154685
(3aR,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 10487850
(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 23240266
[5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine
CID 2829039
(2S,3R,4S,5R,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol
CID 125028687
(4R,6R)-6-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 70964585
(3aR,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 22308831
(3aR,6R,6aR)-2,2-dimethyl-6-[(Z)-pent-2-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 10911311
[5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 13091751
6-amino-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 123986902
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CID 156619017

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aR)-7-amino-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol?
The IUPAC name of (3aS,4R,7S,7aR)-7-amino-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol (CID 174154793) is (3aS,4R,7S,7aR)-7-amino-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol.
What is the SMILES notation for (3aS,4R,7S,7aR)-7-amino-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol?
The canonical SMILES for (3aS,4R,7S,7aR)-7-amino-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol is CC1(C)O[C@@H]2[C@H](O1)[C@H](N)C(O)O[C@@H]2CN.
What is the InChIKey of (3aS,4R,7S,7aR)-7-amino-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol?
The InChIKey is IULHEVAYDNNXRF-XLSKCSLXSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-9(2)14-6-4(3-10)13-8(12)5(11)7(6)15-9/h4-8,12H,3,10-11H2,1-2H3/t4-,5+,6+,7-,8?/m1/s1.
What are the key properties of (3aS,4R,7S,7aR)-7-amino-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol?
(3aS,4R,7S,7aR)-7-amino-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol has a molecular weight of 218.25 g/mol, XLogP of -1.49, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aR)-7-amino-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol is sourced from PubChem (CID 174154793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).