(4aR,7R,8R,8aS)-8-hydroxy-2,2,7-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one

C10H16O5 — CID 11447247

IUPAC(4aR,7R,8R,8aS)-8-hydroxy-2,2,7-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one
SMILESC[C@H]1C(=O)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1O
InChIInChI=1S/C10H16O5/c1-5-7(11)8-6(14-9(5)12)4-13-10(2,3)15-8/h5-8,11H,4H2,1-3H3/t5-,6-,7-,8-/m1/s1
InChIKeyLBDMDUPRHDGQHC-WCTZXXKLSA-N
MW216.23 g/mol
LogP0.06
Rot. Bonds

About (4aR,7R,8R,8aS)-8-hydroxy-2,2,7-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one

(4aR,7R,8R,8aS)-8-hydroxy-2,2,7-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one (PubChem CID 11447247) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is (4aR,7R,8R,8aS)-8-hydroxy-2,2,7-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one.

Molecular Properties

Compound Name(4aR,7R,8R,8aS)-8-hydroxy-2,2,7-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one
PubChem CID11447247
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name(4aR,7R,8R,8aS)-8-hydroxy-2,2,7-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one
SMILESC[C@H]1C(=O)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1O
InChIInChI=1S/C10H16O5/c1-5-7(11)8-6(14-9(5)12)4-13-10(2,3)15-8/h5-8,11H,4H2,1-3H3/t5-,6-,7-,8-/m1/s1
InChIKeyLBDMDUPRHDGQHC-WCTZXXKLSA-N
XLogP0.06
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,7R,8R,8aS)-8-hydroxy-2,2,7-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7R,8R,8aS)-8-hydroxy-2,2,7-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one?
The IUPAC name of (4aR,7R,8R,8aS)-8-hydroxy-2,2,7-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one (CID 11447247) is (4aR,7R,8R,8aS)-8-hydroxy-2,2,7-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one.
What is the SMILES notation for (4aR,7R,8R,8aS)-8-hydroxy-2,2,7-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one?
The canonical SMILES for (4aR,7R,8R,8aS)-8-hydroxy-2,2,7-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one is C[C@H]1C(=O)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1O.
What is the InChIKey of (4aR,7R,8R,8aS)-8-hydroxy-2,2,7-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one?
The InChIKey is LBDMDUPRHDGQHC-WCTZXXKLSA-N. The full InChI is InChI=1S/C10H16O5/c1-5-7(11)8-6(14-9(5)12)4-13-10(2,3)15-8/h5-8,11H,4H2,1-3H3/t5-,6-,7-,8-/m1/s1.
What are the key properties of (4aR,7R,8R,8aS)-8-hydroxy-2,2,7-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one?
(4aR,7R,8R,8aS)-8-hydroxy-2,2,7-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one has a molecular weight of 216.23 g/mol, XLogP of 0.06, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,8R,8aS)-8-hydroxy-2,2,7-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one is sourced from PubChem (CID 11447247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).