(3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one

C8H12O7 — CID 15690739

IUPAC(3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one
SMILESCO[C@@H]1O[C@H](CO)[C@@H]2OC(=O)O[C@@H]2[C@H]1O
InChIInChI=1S/C8H12O7/c1-12-7-4(10)6-5(3(2-9)13-7)14-8(11)15-6/h3-7,9-10H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1
InChIKeyNJYOQQXXQNRVOI-XUUWZHRGSA-N
MW220.18 g/mol
LogP-1.39
Rot. Bonds2

About (3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one

(3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one (PubChem CID 15690739) has the molecular formula C8H12O7 and a molecular weight of 220.18 g/mol. Its IUPAC name is (3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one.

Molecular Properties

Compound Name(3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one
PubChem CID15690739
Molecular FormulaC8H12O7
Molecular Weight220.18 g/mol
Exact Mass220.06
IUPAC Name(3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one
SMILESCO[C@@H]1O[C@H](CO)[C@@H]2OC(=O)O[C@@H]2[C@H]1O
InChIInChI=1S/C8H12O7/c1-12-7-4(10)6-5(3(2-9)13-7)14-8(11)15-6/h3-7,9-10H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1
InChIKeyNJYOQQXXQNRVOI-XUUWZHRGSA-N
XLogP-1.39
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one?
The IUPAC name of (3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one (CID 15690739) is (3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one.
What is the SMILES notation for (3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one?
The canonical SMILES for (3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one is CO[C@@H]1O[C@H](CO)[C@@H]2OC(=O)O[C@@H]2[C@H]1O.
What is the InChIKey of (3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one?
The InChIKey is NJYOQQXXQNRVOI-XUUWZHRGSA-N. The full InChI is InChI=1S/C8H12O7/c1-12-7-4(10)6-5(3(2-9)13-7)14-8(11)15-6/h3-7,9-10H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1.
What are the key properties of (3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one?
(3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one has a molecular weight of 220.18 g/mol, XLogP of -1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one is sourced from PubChem (CID 15690739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).