(8R,8aS)-2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol

C8H12O4 — CID 143821581

IUPAC(8R,8aS)-2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCC1OCC2OC=C[C@@H](O)[C@@H]2O1
InChIInChI=1S/C8H12O4/c1-5-11-4-7-8(12-5)6(9)2-3-10-7/h2-3,5-9H,4H2,1H3/t5?,6-,7?,8+/m1/s1
InChIKeyHXBSVCAZCKVSAJ-ZPFXWGDGSA-N
MW172.18 g/mol
LogP0.02
Rot. Bonds

About (8R,8aS)-2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol

(8R,8aS)-2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 143821581) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (8R,8aS)-2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name(8R,8aS)-2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID143821581
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(8R,8aS)-2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCC1OCC2OC=C[C@@H](O)[C@@H]2O1
InChIInChI=1S/C8H12O4/c1-5-11-4-7-8(12-5)6(9)2-3-10-7/h2-3,5-9H,4H2,1H3/t5?,6-,7?,8+/m1/s1
InChIKeyHXBSVCAZCKVSAJ-ZPFXWGDGSA-N
XLogP0.02
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8R,8aS)-2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of (8R,8aS)-2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 143821581) is (8R,8aS)-2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for (8R,8aS)-2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for (8R,8aS)-2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol is CC1OCC2OC=C[C@@H](O)[C@@H]2O1.
What is the InChIKey of (8R,8aS)-2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is HXBSVCAZCKVSAJ-ZPFXWGDGSA-N. The full InChI is InChI=1S/C8H12O4/c1-5-11-4-7-8(12-5)6(9)2-3-10-7/h2-3,5-9H,4H2,1H3/t5?,6-,7?,8+/m1/s1.
What are the key properties of (8R,8aS)-2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol?
(8R,8aS)-2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 172.18 g/mol, XLogP of 0.02, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-2-methyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 143821581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).