ethyl (3S)-6,7-dimethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C13H16O6 — CID 125479982

IUPACethyl (3S)-6,7-dimethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCCOC(=O)[C@@H]1COc2cc(OC)c(OC)cc2O1
InChIInChI=1S/C13H16O6/c1-4-17-13(14)12-7-18-10-5-8(15-2)9(16-3)6-11(10)19-12/h5-6,12H,4,7H2,1-3H3/t12-/m0/s1
InChIKeyOCIWQRUUDUHMOF-LBPRGKRZSA-N
MW268.26 g/mol
LogP1.41
Rot. Bonds4

About ethyl (3S)-6,7-dimethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxylate

ethyl (3S)-6,7-dimethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 125479982) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is ethyl (3S)-6,7-dimethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-6,7-dimethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID125479982
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Nameethyl (3S)-6,7-dimethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCCOC(=O)[C@@H]1COc2cc(OC)c(OC)cc2O1
InChIInChI=1S/C13H16O6/c1-4-17-13(14)12-7-18-10-5-8(15-2)9(16-3)6-11(10)19-12/h5-6,12H,4,7H2,1-3H3/t12-/m0/s1
InChIKeyOCIWQRUUDUHMOF-LBPRGKRZSA-N
XLogP1.41
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-acetyloxy-2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 11010912
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 8023035
ethyl 2-(5,6-dimethoxy-2,3-dihydro-1-benzofuran-3-yl)acetate
CID 170367856
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2444639
ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86334083
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7433880
[2-(ethoxycarbonylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861691
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 5342664
ethyl 5,6-bis(phenylmethoxy)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 139637319
(2-methoxy-4-methoxycarbonylphenyl) (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 8840323
(5-chloro-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 65351116
methyl (2S)-6-(2-oxopropyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 54517168

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-6,7-dimethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of ethyl (3S)-6,7-dimethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 125479982) is ethyl (3S)-6,7-dimethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-6,7-dimethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for ethyl (3S)-6,7-dimethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxylate is CCOC(=O)[C@@H]1COc2cc(OC)c(OC)cc2O1.
What is the InChIKey of ethyl (3S)-6,7-dimethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is OCIWQRUUDUHMOF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16O6/c1-4-17-13(14)12-7-18-10-5-8(15-2)9(16-3)6-11(10)19-12/h5-6,12H,4,7H2,1-3H3/t12-/m0/s1.
What are the key properties of ethyl (3S)-6,7-dimethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
ethyl (3S)-6,7-dimethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 268.26 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-6,7-dimethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 125479982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).