(3aS,5R,6S,6aR)-3a-amino-5-(2-hydroxyethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol

C9H17NO5 — CID 70364532

IUPAC(3aS,5R,6S,6aR)-3a-amino-5-(2-hydroxyethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@@H](CCO)O[C@]2(N)O1
InChIInChI=1S/C9H17NO5/c1-8(2)14-7-6(12)5(3-4-11)13-9(7,10)15-8/h5-7,11-12H,3-4,10H2,1-2H3/t5-,6+,7-,9+/m1/s1
InChIKeyRQWHKFGGICFTFP-AYHNYZOXSA-N
MW219.24 g/mol
LogP-1.11
Rot. Bonds2

About (3aS,5R,6S,6aR)-3a-amino-5-(2-hydroxyethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol

(3aS,5R,6S,6aR)-3a-amino-5-(2-hydroxyethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol (PubChem CID 70364532) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is (3aS,5R,6S,6aR)-3a-amino-5-(2-hydroxyethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aS,5R,6S,6aR)-3a-amino-5-(2-hydroxyethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
PubChem CID70364532
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name(3aS,5R,6S,6aR)-3a-amino-5-(2-hydroxyethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@@H](CCO)O[C@]2(N)O1
InChIInChI=1S/C9H17NO5/c1-8(2)14-7-6(12)5(3-4-11)13-9(7,10)15-8/h5-7,11-12H,3-4,10H2,1-2H3/t5-,6+,7-,9+/m1/s1
InChIKeyRQWHKFGGICFTFP-AYHNYZOXSA-N
XLogP-1.11
TPSA94.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aS,5R,6S,6aR)-3a-amino-5-(2-hydroxyethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6S,6aR)-3a-amino-5-(2-hydroxyethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aS,5R,6S,6aR)-3a-amino-5-(2-hydroxyethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol (CID 70364532) is (3aS,5R,6S,6aR)-3a-amino-5-(2-hydroxyethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aS,5R,6S,6aR)-3a-amino-5-(2-hydroxyethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aS,5R,6S,6aR)-3a-amino-5-(2-hydroxyethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol is CC1(C)O[C@@H]2[C@@H](O)[C@@H](CCO)O[C@]2(N)O1.
What is the InChIKey of (3aS,5R,6S,6aR)-3a-amino-5-(2-hydroxyethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
The InChIKey is RQWHKFGGICFTFP-AYHNYZOXSA-N. The full InChI is InChI=1S/C9H17NO5/c1-8(2)14-7-6(12)5(3-4-11)13-9(7,10)15-8/h5-7,11-12H,3-4,10H2,1-2H3/t5-,6+,7-,9+/m1/s1.
What are the key properties of (3aS,5R,6S,6aR)-3a-amino-5-(2-hydroxyethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
(3aS,5R,6S,6aR)-3a-amino-5-(2-hydroxyethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol has a molecular weight of 219.24 g/mol, XLogP of -1.11, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6S,6aR)-3a-amino-5-(2-hydroxyethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 70364532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).