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

C8H15NO4 — CID 10921304

IUPAC(3aR,5R,6S,6aR)-5-(aminomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H](CN)[C@H](O)[C@H]2O1
InChIInChI=1S/C8H15NO4/c1-8(2)12-6-5(10)4(3-9)11-7(6)13-8/h4-7,10H,3,9H2,1-2H3/t4-,5+,6-,7-/m1/s1
InChIKeyCZIOPPMSLFZHJL-XZBKPIIZSA-N
MW189.21 g/mol
LogP-0.82
Rot. Bonds1

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

(3aR,5R,6S,6aR)-5-(aminomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 10921304) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-(aminomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-(aminomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID10921304
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name(3aR,5R,6S,6aR)-5-(aminomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H](CN)[C@H](O)[C@H]2O1
InChIInChI=1S/C8H15NO4/c1-8(2)12-6-5(10)4(3-9)11-7(6)13-8/h4-7,10H,3,9H2,1-2H3/t4-,5+,6-,7-/m1/s1
InChIKeyCZIOPPMSLFZHJL-XZBKPIIZSA-N
XLogP-0.82
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-(aminomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6S,6aR)-5-(aminomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 10921304) is (3aR,5R,6S,6aR)-5-(aminomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-(aminomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6S,6aR)-5-(aminomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CC1(C)O[C@H]2O[C@H](CN)[C@H](O)[C@H]2O1.
What is the InChIKey of (3aR,5R,6S,6aR)-5-(aminomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is CZIOPPMSLFZHJL-XZBKPIIZSA-N. The full InChI is InChI=1S/C8H15NO4/c1-8(2)12-6-5(10)4(3-9)11-7(6)13-8/h4-7,10H,3,9H2,1-2H3/t4-,5+,6-,7-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-(aminomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6S,6aR)-5-(aminomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 189.21 g/mol, XLogP of -0.82, 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)-5-(aminomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 10921304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).