(2S,3S,4aR,5S,8aR)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol

C13H22O6 — CID 101412435

IUPAC(2S,3S,4aR,5S,8aR)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol
SMILESCO[C@@]1(C)O[C@@H]2[C@@H](O)C=C(CO)C[C@H]2O[C@]1(C)OC
InChIInChI=1S/C13H22O6/c1-12(16-3)13(2,17-4)19-11-9(15)5-8(7-14)6-10(11)18-12/h5,9-11,14-15H,6-7H2,1-4H3/t9-,10+,11+,12-,13-/m0/s1
InChIKeySBJCXYSLGTULMB-QWQWKMKNSA-N
MW274.31 g/mol
LogP0.18
Rot. Bonds3

About (2S,3S,4aR,5S,8aR)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol

(2S,3S,4aR,5S,8aR)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol (PubChem CID 101412435) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is (2S,3S,4aR,5S,8aR)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol.

Molecular Properties

Compound Name(2S,3S,4aR,5S,8aR)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol
PubChem CID101412435
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name(2S,3S,4aR,5S,8aR)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol
SMILESCO[C@@]1(C)O[C@@H]2[C@@H](O)C=C(CO)C[C@H]2O[C@]1(C)OC
InChIInChI=1S/C13H22O6/c1-12(16-3)13(2,17-4)19-11-9(15)5-8(7-14)6-10(11)18-12/h5,9-11,14-15H,6-7H2,1-4H3/t9-,10+,11+,12-,13-/m0/s1
InChIKeySBJCXYSLGTULMB-QWQWKMKNSA-N
XLogP0.18
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aR,5S,8aR)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol?
The IUPAC name of (2S,3S,4aR,5S,8aR)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol (CID 101412435) is (2S,3S,4aR,5S,8aR)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol.
What is the SMILES notation for (2S,3S,4aR,5S,8aR)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol?
The canonical SMILES for (2S,3S,4aR,5S,8aR)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol is CO[C@@]1(C)O[C@@H]2[C@@H](O)C=C(CO)C[C@H]2O[C@]1(C)OC.
What is the InChIKey of (2S,3S,4aR,5S,8aR)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol?
The InChIKey is SBJCXYSLGTULMB-QWQWKMKNSA-N. The full InChI is InChI=1S/C13H22O6/c1-12(16-3)13(2,17-4)19-11-9(15)5-8(7-14)6-10(11)18-12/h5,9-11,14-15H,6-7H2,1-4H3/t9-,10+,11+,12-,13-/m0/s1.
What are the key properties of (2S,3S,4aR,5S,8aR)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol?
(2S,3S,4aR,5S,8aR)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol has a molecular weight of 274.31 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aR,5S,8aR)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol is sourced from PubChem (CID 101412435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).