(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

C12H18O6 — CID 147303375

IUPAC(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
SMILESCC1(C)OC=C([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)O1
InChIInChI=1S/C12H18O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h5,7-10,13H,1-4H3/t7-,8+,9+,10+/m0/s1
InChIKeyCWNOWTFKRIIRQV-SGIHWFKDSA-N
MW258.27 g/mol
LogP0.85
Rot. Bonds1

About (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

(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 (PubChem CID 147303375) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID147303375
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name(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
SMILESCC1(C)OC=C([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)O1
InChIInChI=1S/C12H18O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h5,7-10,13H,1-4H3/t7-,8+,9+,10+/m0/s1
InChIKeyCWNOWTFKRIIRQV-SGIHWFKDSA-N
XLogP0.85
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(3aR,4R,6R,6aR)-6-(2,2-dimethyl-1,3-dioxol-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 141230719
(3aR,5R,6S,6aR)-5-(1H-indol-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 71604787
(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
(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
(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)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 59796059
(3aS,5S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 89108856
(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
(3aS,5S,6S,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 124744801
2,2-dimethyl-5-[(2R)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 135037394
(3aR,5R,6S,6aS)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 11888642

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)OC=C([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)O1.
What is the InChIKey of (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?
The InChIKey is CWNOWTFKRIIRQV-SGIHWFKDSA-N. The full InChI is InChI=1S/C12H18O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h5,7-10,13H,1-4H3/t7-,8+,9+,10+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 258.27 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 147303375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).