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

C10H16O6 — CID 139078327

IUPAC(3aS,4R,7R,7aS)-7-hydroxy-4-(hydroxymethyl)-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one
SMILESCC1(C)O[C@H]2[C@@H](CO)OC(=O)[C@](C)(O)[C@H]2O1
InChIInChI=1S/C10H16O6/c1-9(2)15-6-5(4-11)14-8(12)10(3,13)7(6)16-9/h5-7,11,13H,4H2,1-3H3/t5-,6+,7+,10-/m1/s1
InChIKeyOHVSOLFANIIIGL-NBBQQVJHSA-N
MW232.23 g/mol
LogP-0.82
Rot. Bonds1

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

(3aS,4R,7R,7aS)-7-hydroxy-4-(hydroxymethyl)-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one (PubChem CID 139078327) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is (3aS,4R,7R,7aS)-7-hydroxy-4-(hydroxymethyl)-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one.

Molecular Properties

Compound Name(3aS,4R,7R,7aS)-7-hydroxy-4-(hydroxymethyl)-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one
PubChem CID139078327
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name(3aS,4R,7R,7aS)-7-hydroxy-4-(hydroxymethyl)-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one
SMILESCC1(C)O[C@H]2[C@@H](CO)OC(=O)[C@](C)(O)[C@H]2O1
InChIInChI=1S/C10H16O6/c1-9(2)15-6-5(4-11)14-8(12)10(3,13)7(6)16-9/h5-7,11,13H,4H2,1-3H3/t5-,6+,7+,10-/m1/s1
InChIKeyOHVSOLFANIIIGL-NBBQQVJHSA-N
XLogP-0.82
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
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 (3aS,4R,7R,7aS)-7-hydroxy-4-(hydroxymethyl)-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7R,7aS)-7-hydroxy-4-(hydroxymethyl)-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one?
The IUPAC name of (3aS,4R,7R,7aS)-7-hydroxy-4-(hydroxymethyl)-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one (CID 139078327) is (3aS,4R,7R,7aS)-7-hydroxy-4-(hydroxymethyl)-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one.
What is the SMILES notation for (3aS,4R,7R,7aS)-7-hydroxy-4-(hydroxymethyl)-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one?
The canonical SMILES for (3aS,4R,7R,7aS)-7-hydroxy-4-(hydroxymethyl)-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one is CC1(C)O[C@H]2[C@@H](CO)OC(=O)[C@](C)(O)[C@H]2O1.
What is the InChIKey of (3aS,4R,7R,7aS)-7-hydroxy-4-(hydroxymethyl)-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one?
The InChIKey is OHVSOLFANIIIGL-NBBQQVJHSA-N. The full InChI is InChI=1S/C10H16O6/c1-9(2)15-6-5(4-11)14-8(12)10(3,13)7(6)16-9/h5-7,11,13H,4H2,1-3H3/t5-,6+,7+,10-/m1/s1.
What are the key properties of (3aS,4R,7R,7aS)-7-hydroxy-4-(hydroxymethyl)-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one?
(3aS,4R,7R,7aS)-7-hydroxy-4-(hydroxymethyl)-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one has a molecular weight of 232.23 g/mol, XLogP of -0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7R,7aS)-7-hydroxy-4-(hydroxymethyl)-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one is sourced from PubChem (CID 139078327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).