(3aR,6R,6aS)-5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C11H14ClNO5 — CID 101026257

IUPAC(3aR,6R,6aS)-5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2OC(c3cc(CCl)on3)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C11H14ClNO5/c1-11(2)16-9-7(14)8(15-10(9)17-11)6-3-5(4-12)18-13-6/h3,7-10,14H,4H2,1-2H3/t7-,8?,9+,10-/m1/s1
InChIKeyFOQOCGHBDWTCJO-JOUUOIQHSA-N
MW275.69 g/mol
LogP1.32
Rot. Bonds2

About (3aR,6R,6aS)-5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aR,6R,6aS)-5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 101026257) has the molecular formula C11H14ClNO5 and a molecular weight of 275.69 g/mol. Its IUPAC name is (3aR,6R,6aS)-5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,6R,6aS)-5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID101026257
Molecular FormulaC11H14ClNO5
Molecular Weight275.69 g/mol
Exact Mass275.06
IUPAC Name(3aR,6R,6aS)-5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2OC(c3cc(CCl)on3)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C11H14ClNO5/c1-11(2)16-9-7(14)8(15-10(9)17-11)6-3-5(4-12)18-13-6/h3,7-10,14H,4H2,1-2H3/t7-,8?,9+,10-/m1/s1
InChIKeyFOQOCGHBDWTCJO-JOUUOIQHSA-N
XLogP1.32
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.69
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,6R,6aS)-5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[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

(3aR,6R,6aS)-2,2-dimethyl-5-(5-phenyl-1,2-oxazol-3-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 101026254
(3aR,5S,6S,6aR)-5-(2,2-dimethyl-1,3-dioxol-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 147303375
(3aR,5S,6S,7R,7aR)-5-(chloromethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
CID 22826240
(3aR,5S,6S,6aR)-5-[(1S)-2-chloro-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 3081514
(3aR,5R)-5-(2-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 159327740
(3aR,5S,6R)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 59796059
(5R,6S,6aR)-5-ethyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 20848807
(3aR,5S,6R,6aR)-2,2-dimethyl-5-(methylsulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 124541917
(3aS,5R,6S,6aS)-2,2-dimethyl-5-(triphenylstannylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 177429410
(3aR,5S,6R,6aR)-5-[(1S)-2-fluoro-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 134986159
(1R)-1-[(3aR,5R,6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 6541035
1-[(3aR,5R,6R)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 51340641

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aS)-5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,6R,6aS)-5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 101026257) is (3aR,6R,6aS)-5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,6R,6aS)-5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,6R,6aS)-5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CC1(C)O[C@H]2OC(c3cc(CCl)on3)[C@@H](O)[C@@H]2O1.
What is the InChIKey of (3aR,6R,6aS)-5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is FOQOCGHBDWTCJO-JOUUOIQHSA-N. The full InChI is InChI=1S/C11H14ClNO5/c1-11(2)16-9-7(14)8(15-10(9)17-11)6-3-5(4-12)18-13-6/h3,7-10,14H,4H2,1-2H3/t7-,8?,9+,10-/m1/s1.
What are the key properties of (3aR,6R,6aS)-5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,6R,6aS)-5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 275.69 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aS)-5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 101026257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).