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

C10H16O6 — CID 11117912

IUPAC(3aR,4R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
SMILESCC1(C)O[C@H]2[C@@H]([C@H](O)CO)OC(=O)C[C@H]2O1
InChIInChI=1S/C10H16O6/c1-10(2)15-6-3-7(13)14-8(5(12)4-11)9(6)16-10/h5-6,8-9,11-12H,3-4H2,1-2H3/t5-,6-,8-,9-/m1/s1
InChIKeyVYXMVKUQGGTAEE-SQEXRHODSA-N
MW232.23 g/mol
LogP-0.82
Rot. Bonds2

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

(3aR,4R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one (PubChem CID 11117912) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is (3aR,4R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one.

Molecular Properties

Compound Name(3aR,4R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
PubChem CID11117912
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name(3aR,4R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
SMILESCC1(C)O[C@H]2[C@@H]([C@H](O)CO)OC(=O)C[C@H]2O1
InChIInChI=1S/C10H16O6/c1-10(2)15-6-3-7(13)14-8(5(12)4-11)9(6)16-10/h5-6,8-9,11-12H,3-4H2,1-2H3/t5-,6-,8-,9-/m1/s1
InChIKeyVYXMVKUQGGTAEE-SQEXRHODSA-N
XLogP-0.82
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,4R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
The IUPAC name of (3aR,4R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one (CID 11117912) is (3aR,4R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one.
What is the SMILES notation for (3aR,4R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
The canonical SMILES for (3aR,4R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one is CC1(C)O[C@H]2[C@@H]([C@H](O)CO)OC(=O)C[C@H]2O1.
What is the InChIKey of (3aR,4R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
The InChIKey is VYXMVKUQGGTAEE-SQEXRHODSA-N. The full InChI is InChI=1S/C10H16O6/c1-10(2)15-6-3-7(13)14-8(5(12)4-11)9(6)16-10/h5-6,8-9,11-12H,3-4H2,1-2H3/t5-,6-,8-,9-/m1/s1.
What are the key properties of (3aR,4R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
(3aR,4R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one has a molecular weight of 232.23 g/mol, XLogP of -0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one is sourced from PubChem (CID 11117912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).