(4aR,8R,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol

C9H14O5 — CID 100980826

IUPAC(4aR,8R,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol
SMILESCC1(C)OC[C@H]2OC(O)=C[C@@H](O)[C@@H]2O1
InChIInChI=1S/C9H14O5/c1-9(2)12-4-6-8(14-9)5(10)3-7(11)13-6/h3,5-6,8,10-11H,4H2,1-2H3/t5-,6-,8+/m1/s1
InChIKeyNAOHIMUVMMCSKM-JKMUOGBPSA-N
MW202.21 g/mol
LogP0.30
Rot. Bonds

About (4aR,8R,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol

(4aR,8R,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol (PubChem CID 100980826) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (4aR,8R,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol.

Molecular Properties

Compound Name(4aR,8R,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol
PubChem CID100980826
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(4aR,8R,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol
SMILESCC1(C)OC[C@H]2OC(O)=C[C@@H](O)[C@@H]2O1
InChIInChI=1S/C9H14O5/c1-9(2)12-4-6-8(14-9)5(10)3-7(11)13-6/h3,5-6,8,10-11H,4H2,1-2H3/t5-,6-,8+/m1/s1
InChIKeyNAOHIMUVMMCSKM-JKMUOGBPSA-N
XLogP0.30
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aR,8R,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol?
The IUPAC name of (4aR,8R,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol (CID 100980826) is (4aR,8R,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol.
What is the SMILES notation for (4aR,8R,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol?
The canonical SMILES for (4aR,8R,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol is CC1(C)OC[C@H]2OC(O)=C[C@@H](O)[C@@H]2O1.
What is the InChIKey of (4aR,8R,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol?
The InChIKey is NAOHIMUVMMCSKM-JKMUOGBPSA-N. The full InChI is InChI=1S/C9H14O5/c1-9(2)12-4-6-8(14-9)5(10)3-7(11)13-6/h3,5-6,8,10-11H,4H2,1-2H3/t5-,6-,8+/m1/s1.
What are the key properties of (4aR,8R,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol?
(4aR,8R,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol has a molecular weight of 202.21 g/mol, XLogP of 0.30, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8R,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6,8-diol is sourced from PubChem (CID 100980826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).