methyl 8-cyclohex-2-en-1-yl-7-hydroxy-2,2,5-trimethyl-4-oxo-1,3-benzodioxine-6-carboxylate

C19H22O6 — CID 57380038

IUPACmethyl 8-cyclohex-2-en-1-yl-7-hydroxy-2,2,5-trimethyl-4-oxo-1,3-benzodioxine-6-carboxylate
SMILESCOC(=O)c1c(C)c2c(c(C3C=CCCC3)c1O)OC(C)(C)OC2=O
InChIInChI=1S/C19H22O6/c1-10-12(17(21)23-4)15(20)14(11-8-6-5-7-9-11)16-13(10)18(22)25-19(2,3)24-16/h6,8,11,20H,5,7,9H2,1-4H3
InChIKeyVXFBFKVNSJPGQQ-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.60
Rot. Bonds2

About methyl 8-cyclohex-2-en-1-yl-7-hydroxy-2,2,5-trimethyl-4-oxo-1,3-benzodioxine-6-carboxylate

methyl 8-cyclohex-2-en-1-yl-7-hydroxy-2,2,5-trimethyl-4-oxo-1,3-benzodioxine-6-carboxylate (PubChem CID 57380038) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is methyl 8-cyclohex-2-en-1-yl-7-hydroxy-2,2,5-trimethyl-4-oxo-1,3-benzodioxine-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-cyclohex-2-en-1-yl-7-hydroxy-2,2,5-trimethyl-4-oxo-1,3-benzodioxine-6-carboxylate
PubChem CID57380038
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Namemethyl 8-cyclohex-2-en-1-yl-7-hydroxy-2,2,5-trimethyl-4-oxo-1,3-benzodioxine-6-carboxylate
SMILESCOC(=O)c1c(C)c2c(c(C3C=CCCC3)c1O)OC(C)(C)OC2=O
InChIInChI=1S/C19H22O6/c1-10-12(17(21)23-4)15(20)14(11-8-6-5-7-9-11)16-13(10)18(22)25-19(2,3)24-16/h6,8,11,20H,5,7,9H2,1-4H3
InChIKeyVXFBFKVNSJPGQQ-UHFFFAOYSA-N
XLogP3.60
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-cyclohex-2-en-1-yl-7-hydroxy-2,2,5-trimethyl-4-oxo-1,3-benzodioxine-6-carboxylate?
The IUPAC name of methyl 8-cyclohex-2-en-1-yl-7-hydroxy-2,2,5-trimethyl-4-oxo-1,3-benzodioxine-6-carboxylate (CID 57380038) is methyl 8-cyclohex-2-en-1-yl-7-hydroxy-2,2,5-trimethyl-4-oxo-1,3-benzodioxine-6-carboxylate.
What is the SMILES notation for methyl 8-cyclohex-2-en-1-yl-7-hydroxy-2,2,5-trimethyl-4-oxo-1,3-benzodioxine-6-carboxylate?
The canonical SMILES for methyl 8-cyclohex-2-en-1-yl-7-hydroxy-2,2,5-trimethyl-4-oxo-1,3-benzodioxine-6-carboxylate is COC(=O)c1c(C)c2c(c(C3C=CCCC3)c1O)OC(C)(C)OC2=O.
What is the InChIKey of methyl 8-cyclohex-2-en-1-yl-7-hydroxy-2,2,5-trimethyl-4-oxo-1,3-benzodioxine-6-carboxylate?
The InChIKey is VXFBFKVNSJPGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6/c1-10-12(17(21)23-4)15(20)14(11-8-6-5-7-9-11)16-13(10)18(22)25-19(2,3)24-16/h6,8,11,20H,5,7,9H2,1-4H3.
What are the key properties of methyl 8-cyclohex-2-en-1-yl-7-hydroxy-2,2,5-trimethyl-4-oxo-1,3-benzodioxine-6-carboxylate?
methyl 8-cyclohex-2-en-1-yl-7-hydroxy-2,2,5-trimethyl-4-oxo-1,3-benzodioxine-6-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-cyclohex-2-en-1-yl-7-hydroxy-2,2,5-trimethyl-4-oxo-1,3-benzodioxine-6-carboxylate is sourced from PubChem (CID 57380038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).