(3aR,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one

C8H12O5 — CID 91112319

IUPAC(3aR,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
SMILESCC1(C)O[C@@H]2[C@@H](O)COC(=O)[C@@H]2O1
InChIInChI=1S/C8H12O5/c1-8(2)12-5-4(9)3-11-7(10)6(5)13-8/h4-6,9H,3H2,1-2H3/t4-,5+,6+/m0/s1
InChIKeyUWKYRBKUZBVUGN-KVQBGUIXSA-N
MW188.18 g/mol
LogP-0.58
Rot. Bonds

About (3aR,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one

(3aR,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one (PubChem CID 91112319) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is (3aR,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one.

Molecular Properties

Compound Name(3aR,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
PubChem CID91112319
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name(3aR,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
SMILESCC1(C)O[C@@H]2[C@@H](O)COC(=O)[C@@H]2O1
InChIInChI=1S/C8H12O5/c1-8(2)12-5-4(9)3-11-7(10)6(5)13-8/h4-6,9H,3H2,1-2H3/t4-,5+,6+/m0/s1
InChIKeyUWKYRBKUZBVUGN-KVQBGUIXSA-N
XLogP-0.58
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
The IUPAC name of (3aR,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one (CID 91112319) is (3aR,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one.
What is the SMILES notation for (3aR,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
The canonical SMILES for (3aR,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one is CC1(C)O[C@@H]2[C@@H](O)COC(=O)[C@@H]2O1.
What is the InChIKey of (3aR,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
The InChIKey is UWKYRBKUZBVUGN-KVQBGUIXSA-N. The full InChI is InChI=1S/C8H12O5/c1-8(2)12-5-4(9)3-11-7(10)6(5)13-8/h4-6,9H,3H2,1-2H3/t4-,5+,6+/m0/s1.
What are the key properties of (3aR,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
(3aR,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one has a molecular weight of 188.18 g/mol, XLogP of -0.58, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one is sourced from PubChem (CID 91112319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).