methyl (2R,3R,4aS,8aS)-2,3-dimethoxy-2,3-dimethyl-4a,8a-dihydro-1,4-benzodioxine-5-carboxylate

C14H20O6 — CID 135039393

IUPACmethyl (2R,3R,4aS,8aS)-2,3-dimethoxy-2,3-dimethyl-4a,8a-dihydro-1,4-benzodioxine-5-carboxylate
SMILESCOC(=O)C1=CC=C[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12
InChIInChI=1S/C14H20O6/c1-13(17-4)14(2,18-5)20-11-9(12(15)16-3)7-6-8-10(11)19-13/h6-8,10-11H,1-5H3/t10-,11-,13+,14+/m0/s1
InChIKeyCECUYLTYTVFXLY-CDGCEXEKSA-N
MW284.31 g/mol
LogP1.16
Rot. Bonds3

About methyl (2R,3R,4aS,8aS)-2,3-dimethoxy-2,3-dimethyl-4a,8a-dihydro-1,4-benzodioxine-5-carboxylate

methyl (2R,3R,4aS,8aS)-2,3-dimethoxy-2,3-dimethyl-4a,8a-dihydro-1,4-benzodioxine-5-carboxylate (PubChem CID 135039393) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl (2R,3R,4aS,8aS)-2,3-dimethoxy-2,3-dimethyl-4a,8a-dihydro-1,4-benzodioxine-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4aS,8aS)-2,3-dimethoxy-2,3-dimethyl-4a,8a-dihydro-1,4-benzodioxine-5-carboxylate
PubChem CID135039393
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namemethyl (2R,3R,4aS,8aS)-2,3-dimethoxy-2,3-dimethyl-4a,8a-dihydro-1,4-benzodioxine-5-carboxylate
SMILESCOC(=O)C1=CC=C[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12
InChIInChI=1S/C14H20O6/c1-13(17-4)14(2,18-5)20-11-9(12(15)16-3)7-6-8-10(11)19-13/h6-8,10-11H,1-5H3/t10-,11-,13+,14+/m0/s1
InChIKeyCECUYLTYTVFXLY-CDGCEXEKSA-N
XLogP1.16
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3R,4aS,8aS)-2,3-dimethoxy-2,3-dimethyl-4a,8a-dihydro-1,4-benzodioxine-5-carboxylate with MolForge

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Related Compounds

2,2-Dimethyl-5-[(2,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methylene]-1,3-dioxane-4,6-dione
CID 71595417
(2S,3S,4aR,8aR)-2,3,4a,8a-Tetrahydro-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6(5H)-one
CID 10705322
5-Acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylic acid
CID 298079
ethyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 44138400
methyl (3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 101778683
CID 139245273
CID 139245273
Methyl 1-hydroperoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate
CID 139245274
methyl (3aS,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 162415989
(2S,3S,4aR,8aR)-2,3-diethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
CID 164676186
methyl (3aR,7aS)-5-fluoro-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 59051300
Methyl 2-(2,2-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl)prop-2-enoate
CID 341436
Tert-butyl 5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate
CID 545676

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4aS,8aS)-2,3-dimethoxy-2,3-dimethyl-4a,8a-dihydro-1,4-benzodioxine-5-carboxylate?
The IUPAC name of methyl (2R,3R,4aS,8aS)-2,3-dimethoxy-2,3-dimethyl-4a,8a-dihydro-1,4-benzodioxine-5-carboxylate (CID 135039393) is methyl (2R,3R,4aS,8aS)-2,3-dimethoxy-2,3-dimethyl-4a,8a-dihydro-1,4-benzodioxine-5-carboxylate.
What is the SMILES notation for methyl (2R,3R,4aS,8aS)-2,3-dimethoxy-2,3-dimethyl-4a,8a-dihydro-1,4-benzodioxine-5-carboxylate?
The canonical SMILES for methyl (2R,3R,4aS,8aS)-2,3-dimethoxy-2,3-dimethyl-4a,8a-dihydro-1,4-benzodioxine-5-carboxylate is COC(=O)C1=CC=C[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12.
What is the InChIKey of methyl (2R,3R,4aS,8aS)-2,3-dimethoxy-2,3-dimethyl-4a,8a-dihydro-1,4-benzodioxine-5-carboxylate?
The InChIKey is CECUYLTYTVFXLY-CDGCEXEKSA-N. The full InChI is InChI=1S/C14H20O6/c1-13(17-4)14(2,18-5)20-11-9(12(15)16-3)7-6-8-10(11)19-13/h6-8,10-11H,1-5H3/t10-,11-,13+,14+/m0/s1.
What are the key properties of methyl (2R,3R,4aS,8aS)-2,3-dimethoxy-2,3-dimethyl-4a,8a-dihydro-1,4-benzodioxine-5-carboxylate?
methyl (2R,3R,4aS,8aS)-2,3-dimethoxy-2,3-dimethyl-4a,8a-dihydro-1,4-benzodioxine-5-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4aS,8aS)-2,3-dimethoxy-2,3-dimethyl-4a,8a-dihydro-1,4-benzodioxine-5-carboxylate is sourced from PubChem (CID 135039393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).