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

C8H14O4 — CID 91250411

IUPAC(3aR,6R,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
SMILESCC1(C)O[C@@H]2CO[C@@H](O)C[C@H]2O1
InChIInChI=1S/C8H14O4/c1-8(2)11-5-3-7(9)10-4-6(5)12-8/h5-7,9H,3-4H2,1-2H3/t5-,6-,7-/m1/s1
InChIKeyHFPIQGCIXRKIGK-FSDSQADBSA-N
MW174.20 g/mol
LogP0.25
Rot. Bonds

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

(3aR,6R,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol (PubChem CID 91250411) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is (3aR,6R,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol.

Molecular Properties

Compound Name(3aR,6R,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
PubChem CID91250411
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name(3aR,6R,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
SMILESCC1(C)O[C@@H]2CO[C@@H](O)C[C@H]2O1
InChIInChI=1S/C8H14O4/c1-8(2)11-5-3-7(9)10-4-6(5)12-8/h5-7,9H,3-4H2,1-2H3/t5-,6-,7-/m1/s1
InChIKeyHFPIQGCIXRKIGK-FSDSQADBSA-N
XLogP0.25
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol?
The IUPAC name of (3aR,6R,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol (CID 91250411) is (3aR,6R,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol.
What is the SMILES notation for (3aR,6R,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol?
The canonical SMILES for (3aR,6R,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol is CC1(C)O[C@@H]2CO[C@@H](O)C[C@H]2O1.
What is the InChIKey of (3aR,6R,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol?
The InChIKey is HFPIQGCIXRKIGK-FSDSQADBSA-N. The full InChI is InChI=1S/C8H14O4/c1-8(2)11-5-3-7(9)10-4-6(5)12-8/h5-7,9H,3-4H2,1-2H3/t5-,6-,7-/m1/s1.
What are the key properties of (3aR,6R,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol?
(3aR,6R,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol has a molecular weight of 174.20 g/mol, XLogP of 0.25, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol is sourced from PubChem (CID 91250411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).