methyl (2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-8,8a-dihydro-4aH-1,4-benzodioxine-6-carboxylate

C14H20O7 — CID 164681211

IUPACmethyl (2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-8,8a-dihydro-4aH-1,4-benzodioxine-6-carboxylate
SMILESCOC(=O)C1=C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2CC1=O
InChIInChI=1S/C14H20O7/c1-13(18-4)14(2,19-5)21-11-7-9(15)8(12(16)17-3)6-10(11)20-13/h6,10-11H,7H2,1-5H3/t10-,11-,13+,14+/m1/s1
InChIKeyMANIMUFDFFCQDB-RFHZTLPTSA-N
MW300.31 g/mol
LogP0.57
Rot. Bonds3

About methyl (2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-8,8a-dihydro-4aH-1,4-benzodioxine-6-carboxylate

methyl (2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-8,8a-dihydro-4aH-1,4-benzodioxine-6-carboxylate (PubChem CID 164681211) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl (2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-8,8a-dihydro-4aH-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-8,8a-dihydro-4aH-1,4-benzodioxine-6-carboxylate
PubChem CID164681211
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Namemethyl (2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-8,8a-dihydro-4aH-1,4-benzodioxine-6-carboxylate
SMILESCOC(=O)C1=C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2CC1=O
InChIInChI=1S/C14H20O7/c1-13(18-4)14(2,19-5)21-11-7-9(15)8(12(16)17-3)6-10(11)20-13/h6,10-11H,7H2,1-5H3/t10-,11-,13+,14+/m1/s1
InChIKeyMANIMUFDFFCQDB-RFHZTLPTSA-N
XLogP0.57
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-8,8a-dihydro-4aH-1,4-benzodioxine-6-carboxylate?
The IUPAC name of methyl (2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-8,8a-dihydro-4aH-1,4-benzodioxine-6-carboxylate (CID 164681211) is methyl (2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-8,8a-dihydro-4aH-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for methyl (2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-8,8a-dihydro-4aH-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for methyl (2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-8,8a-dihydro-4aH-1,4-benzodioxine-6-carboxylate is COC(=O)C1=C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2CC1=O.
What is the InChIKey of methyl (2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-8,8a-dihydro-4aH-1,4-benzodioxine-6-carboxylate?
The InChIKey is MANIMUFDFFCQDB-RFHZTLPTSA-N. The full InChI is InChI=1S/C14H20O7/c1-13(18-4)14(2,19-5)21-11-7-9(15)8(12(16)17-3)6-10(11)20-13/h6,10-11H,7H2,1-5H3/t10-,11-,13+,14+/m1/s1.
What are the key properties of methyl (2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-8,8a-dihydro-4aH-1,4-benzodioxine-6-carboxylate?
methyl (2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-8,8a-dihydro-4aH-1,4-benzodioxine-6-carboxylate has a molecular weight of 300.31 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-8,8a-dihydro-4aH-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 164681211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).