dimethyl (1aR,7aR)-7,7-dimethyl-2-oxo-1a,7a-dihydronaphtho[6,7-b]oxirene-3,4-dicarboxylate

C16H16O6 — CID 44586740

IUPACdimethyl (1aR,7aR)-7,7-dimethyl-2-oxo-1a,7a-dihydronaphtho[6,7-b]oxirene-3,4-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1C(=O)OC)C(=O)[C@@H]1O[C@@H]1C2(C)C
InChIInChI=1S/C16H16O6/c1-16(2)8-6-5-7(14(18)20-3)9(15(19)21-4)10(8)11(17)12-13(16)22-12/h5-6,12-13H,1-4H3/t12-,13-/m0/s1
InChIKeyANUYDKCQTQQTEL-STQMWFEESA-N
MW304.30 g/mol
LogP1.50
Rot. Bonds2

About dimethyl (1aR,7aR)-7,7-dimethyl-2-oxo-1a,7a-dihydronaphtho[6,7-b]oxirene-3,4-dicarboxylate

dimethyl (1aR,7aR)-7,7-dimethyl-2-oxo-1a,7a-dihydronaphtho[6,7-b]oxirene-3,4-dicarboxylate (PubChem CID 44586740) has the molecular formula C16H16O6 and a molecular weight of 304.30 g/mol. Its IUPAC name is dimethyl (1aR,7aR)-7,7-dimethyl-2-oxo-1a,7a-dihydronaphtho[6,7-b]oxirene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1aR,7aR)-7,7-dimethyl-2-oxo-1a,7a-dihydronaphtho[6,7-b]oxirene-3,4-dicarboxylate
PubChem CID44586740
Molecular FormulaC16H16O6
Molecular Weight304.30 g/mol
Exact Mass304.09
IUPAC Namedimethyl (1aR,7aR)-7,7-dimethyl-2-oxo-1a,7a-dihydronaphtho[6,7-b]oxirene-3,4-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1C(=O)OC)C(=O)[C@@H]1O[C@@H]1C2(C)C
InChIInChI=1S/C16H16O6/c1-16(2)8-6-5-7(14(18)20-3)9(15(19)21-4)10(8)11(17)12-13(16)22-12/h5-6,12-13H,1-4H3/t12-,13-/m0/s1
InChIKeyANUYDKCQTQQTEL-STQMWFEESA-N
XLogP1.50
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1aR,7aR)-7,7-dimethyl-2-oxo-1a,7a-dihydronaphtho[6,7-b]oxirene-3,4-dicarboxylate?
The IUPAC name of dimethyl (1aR,7aR)-7,7-dimethyl-2-oxo-1a,7a-dihydronaphtho[6,7-b]oxirene-3,4-dicarboxylate (CID 44586740) is dimethyl (1aR,7aR)-7,7-dimethyl-2-oxo-1a,7a-dihydronaphtho[6,7-b]oxirene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (1aR,7aR)-7,7-dimethyl-2-oxo-1a,7a-dihydronaphtho[6,7-b]oxirene-3,4-dicarboxylate?
The canonical SMILES for dimethyl (1aR,7aR)-7,7-dimethyl-2-oxo-1a,7a-dihydronaphtho[6,7-b]oxirene-3,4-dicarboxylate is COC(=O)c1ccc2c(c1C(=O)OC)C(=O)[C@@H]1O[C@@H]1C2(C)C.
What is the InChIKey of dimethyl (1aR,7aR)-7,7-dimethyl-2-oxo-1a,7a-dihydronaphtho[6,7-b]oxirene-3,4-dicarboxylate?
The InChIKey is ANUYDKCQTQQTEL-STQMWFEESA-N. The full InChI is InChI=1S/C16H16O6/c1-16(2)8-6-5-7(14(18)20-3)9(15(19)21-4)10(8)11(17)12-13(16)22-12/h5-6,12-13H,1-4H3/t12-,13-/m0/s1.
What are the key properties of dimethyl (1aR,7aR)-7,7-dimethyl-2-oxo-1a,7a-dihydronaphtho[6,7-b]oxirene-3,4-dicarboxylate?
dimethyl (1aR,7aR)-7,7-dimethyl-2-oxo-1a,7a-dihydronaphtho[6,7-b]oxirene-3,4-dicarboxylate has a molecular weight of 304.30 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1aR,7aR)-7,7-dimethyl-2-oxo-1a,7a-dihydronaphtho[6,7-b]oxirene-3,4-dicarboxylate is sourced from PubChem (CID 44586740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).