methyl (2S,3S,4aR,8aR)-7-fluoro-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate

C14H21FO6 — CID 11150854

IUPACmethyl (2S,3S,4aR,8aR)-7-fluoro-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate
SMILESCOC(=O)C1(F)C=C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2C1
InChIInChI=1S/C14H21FO6/c1-12(18-4)13(2,19-5)21-10-8-14(15,11(16)17-3)7-6-9(10)20-12/h6-7,9-10H,8H2,1-5H3/t9-,10-,12+,13+,14?/m1/s1
InChIKeyLKHBZJMMTFDDEA-INCGHIRZSA-N
MW304.31 g/mol
LogP1.34
Rot. Bonds3

About methyl (2S,3S,4aR,8aR)-7-fluoro-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate

methyl (2S,3S,4aR,8aR)-7-fluoro-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate (PubChem CID 11150854) has the molecular formula C14H21FO6 and a molecular weight of 304.31 g/mol. Its IUPAC name is methyl (2S,3S,4aR,8aR)-7-fluoro-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4aR,8aR)-7-fluoro-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate
PubChem CID11150854
Molecular FormulaC14H21FO6
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Namemethyl (2S,3S,4aR,8aR)-7-fluoro-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate
SMILESCOC(=O)C1(F)C=C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2C1
InChIInChI=1S/C14H21FO6/c1-12(18-4)13(2,19-5)21-10-8-14(15,11(16)17-3)7-6-9(10)20-12/h6-7,9-10H,8H2,1-5H3/t9-,10-,12+,13+,14?/m1/s1
InChIKeyLKHBZJMMTFDDEA-INCGHIRZSA-N
XLogP1.34
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (6R,8aS)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate
CID 6612753
methyl (2S,3S,4aR,6S,8S,8aR)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-prop-2-enoxy-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
CID 10937288
methyl (2S,3S,4aR,6S,8S,8aR)-8-(2-cyanoethyl)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
CID 58215513
1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethanone
CID 11287407
methyl (1R,2R,4R)-2-fluoro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 90383829
methyl (4aR,6S,8S,8aR)-8-(1,2-dihydroxypropyl)-6-hydroxy-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
CID 58633206
(3aR,4S,6R,7aR)-6-methoxy-6-methoxycarbonyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid
CID 10968231
methyl 1-methyl-3-(methylcarbamoyl)cyclobutane-1-carboxylate
CID 59811806
dimethyl (1R,3R,6R,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarboxylate
CID 98156668
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
methyl 2-oxabicyclo[2.2.1]hept-5-ene-4-carboxylate
CID 150527286
methyl (1S,2R,4S)-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134991240

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4aR,8aR)-7-fluoro-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate?
The IUPAC name of methyl (2S,3S,4aR,8aR)-7-fluoro-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate (CID 11150854) is methyl (2S,3S,4aR,8aR)-7-fluoro-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for methyl (2S,3S,4aR,8aR)-7-fluoro-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for methyl (2S,3S,4aR,8aR)-7-fluoro-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate is COC(=O)C1(F)C=C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2C1.
What is the InChIKey of methyl (2S,3S,4aR,8aR)-7-fluoro-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate?
The InChIKey is LKHBZJMMTFDDEA-INCGHIRZSA-N. The full InChI is InChI=1S/C14H21FO6/c1-12(18-4)13(2,19-5)21-10-8-14(15,11(16)17-3)7-6-9(10)20-12/h6-7,9-10H,8H2,1-5H3/t9-,10-,12+,13+,14?/m1/s1.
What are the key properties of methyl (2S,3S,4aR,8aR)-7-fluoro-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate?
methyl (2S,3S,4aR,8aR)-7-fluoro-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate has a molecular weight of 304.31 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4aR,8aR)-7-fluoro-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 11150854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).