(2R,3R,4aS,5R,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,8a-tetrahydro-1,4-benzodioxine

C14H24O6 — CID 101153652

IUPAC(2R,3R,4aS,5R,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,8a-tetrahydro-1,4-benzodioxine
SMILESCOCO[C@@H]1CC=C[C@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@H]21
InChIInChI=1S/C14H24O6/c1-13(16-4)14(2,17-5)20-12-10(18-9-15-3)7-6-8-11(12)19-13/h6,8,10-12H,7,9H2,1-5H3/t10-,11-,12+,13-,14-/m1/s1
InChIKeyFWGWZKBPKKOUHJ-RKQHYHRCSA-N
MW288.34 g/mol
LogP1.44
Rot. Bonds5

About (2R,3R,4aS,5R,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,8a-tetrahydro-1,4-benzodioxine

(2R,3R,4aS,5R,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,8a-tetrahydro-1,4-benzodioxine (PubChem CID 101153652) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is (2R,3R,4aS,5R,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,8a-tetrahydro-1,4-benzodioxine.

Molecular Properties

Compound Name(2R,3R,4aS,5R,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,8a-tetrahydro-1,4-benzodioxine
PubChem CID101153652
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name(2R,3R,4aS,5R,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,8a-tetrahydro-1,4-benzodioxine
SMILESCOCO[C@@H]1CC=C[C@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@H]21
InChIInChI=1S/C14H24O6/c1-13(16-4)14(2,17-5)20-12-10(18-9-15-3)7-6-8-11(12)19-13/h6,8,10-12H,7,9H2,1-5H3/t10-,11-,12+,13-,14-/m1/s1
InChIKeyFWGWZKBPKKOUHJ-RKQHYHRCSA-N
XLogP1.44
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aS,5R,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,8a-tetrahydro-1,4-benzodioxine?
The IUPAC name of (2R,3R,4aS,5R,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,8a-tetrahydro-1,4-benzodioxine (CID 101153652) is (2R,3R,4aS,5R,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,8a-tetrahydro-1,4-benzodioxine.
What is the SMILES notation for (2R,3R,4aS,5R,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,8a-tetrahydro-1,4-benzodioxine?
The canonical SMILES for (2R,3R,4aS,5R,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,8a-tetrahydro-1,4-benzodioxine is COCO[C@@H]1CC=C[C@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@H]21.
What is the InChIKey of (2R,3R,4aS,5R,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,8a-tetrahydro-1,4-benzodioxine?
The InChIKey is FWGWZKBPKKOUHJ-RKQHYHRCSA-N. The full InChI is InChI=1S/C14H24O6/c1-13(16-4)14(2,17-5)20-12-10(18-9-15-3)7-6-8-11(12)19-13/h6,8,10-12H,7,9H2,1-5H3/t10-,11-,12+,13-,14-/m1/s1.
What are the key properties of (2R,3R,4aS,5R,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,8a-tetrahydro-1,4-benzodioxine?
(2R,3R,4aS,5R,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,8a-tetrahydro-1,4-benzodioxine has a molecular weight of 288.34 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aS,5R,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,8a-tetrahydro-1,4-benzodioxine is sourced from PubChem (CID 101153652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).