(3S,3aR,6R,6aS)-3,6-dimethyl-2,3a,5,6a-tetrahydrofuro[3,2-b]furan-3,6-diol

C8H14O4 — CID 68824826

IUPAC(3S,3aR,6R,6aS)-3,6-dimethyl-2,3a,5,6a-tetrahydrofuro[3,2-b]furan-3,6-diol
SMILESC[C@]1(O)CO[C@H]2[C@H]1OC[C@@]2(C)O
InChIInChI=1S/C8H14O4/c1-7(9)3-11-6-5(7)12-4-8(6,2)10/h5-6,9-10H,3-4H2,1-2H3/t5-,6+,7+,8-
InChIKeyTVXXYLMHEQDDQD-SOSBWXJGSA-N
MW174.20 g/mol
LogP-0.71
Rot. Bonds

About (3S,3aR,6R,6aS)-3,6-dimethyl-2,3a,5,6a-tetrahydrofuro[3,2-b]furan-3,6-diol

(3S,3aR,6R,6aS)-3,6-dimethyl-2,3a,5,6a-tetrahydrofuro[3,2-b]furan-3,6-diol (PubChem CID 68824826) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is (3S,3aR,6R,6aS)-3,6-dimethyl-2,3a,5,6a-tetrahydrofuro[3,2-b]furan-3,6-diol.

Molecular Properties

Compound Name(3S,3aR,6R,6aS)-3,6-dimethyl-2,3a,5,6a-tetrahydrofuro[3,2-b]furan-3,6-diol
PubChem CID68824826
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name(3S,3aR,6R,6aS)-3,6-dimethyl-2,3a,5,6a-tetrahydrofuro[3,2-b]furan-3,6-diol
SMILESC[C@]1(O)CO[C@H]2[C@H]1OC[C@@]2(C)O
InChIInChI=1S/C8H14O4/c1-7(9)3-11-6-5(7)12-4-8(6,2)10/h5-6,9-10H,3-4H2,1-2H3/t5-,6+,7+,8-
InChIKeyTVXXYLMHEQDDQD-SOSBWXJGSA-N
XLogP-0.71
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aS)-3,6-dimethyl-2,3a,5,6a-tetrahydrofuro[3,2-b]furan-3,6-diol?
The IUPAC name of (3S,3aR,6R,6aS)-3,6-dimethyl-2,3a,5,6a-tetrahydrofuro[3,2-b]furan-3,6-diol (CID 68824826) is (3S,3aR,6R,6aS)-3,6-dimethyl-2,3a,5,6a-tetrahydrofuro[3,2-b]furan-3,6-diol.
What is the SMILES notation for (3S,3aR,6R,6aS)-3,6-dimethyl-2,3a,5,6a-tetrahydrofuro[3,2-b]furan-3,6-diol?
The canonical SMILES for (3S,3aR,6R,6aS)-3,6-dimethyl-2,3a,5,6a-tetrahydrofuro[3,2-b]furan-3,6-diol is C[C@]1(O)CO[C@H]2[C@H]1OC[C@@]2(C)O.
What is the InChIKey of (3S,3aR,6R,6aS)-3,6-dimethyl-2,3a,5,6a-tetrahydrofuro[3,2-b]furan-3,6-diol?
The InChIKey is TVXXYLMHEQDDQD-SOSBWXJGSA-N. The full InChI is InChI=1S/C8H14O4/c1-7(9)3-11-6-5(7)12-4-8(6,2)10/h5-6,9-10H,3-4H2,1-2H3/t5-,6+,7+,8-.
What are the key properties of (3S,3aR,6R,6aS)-3,6-dimethyl-2,3a,5,6a-tetrahydrofuro[3,2-b]furan-3,6-diol?
(3S,3aR,6R,6aS)-3,6-dimethyl-2,3a,5,6a-tetrahydrofuro[3,2-b]furan-3,6-diol has a molecular weight of 174.20 g/mol, XLogP of -0.71, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aS)-3,6-dimethyl-2,3a,5,6a-tetrahydrofuro[3,2-b]furan-3,6-diol is sourced from PubChem (CID 68824826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).