methyl (1R,2R)-2-methyl-5-oxo-2-[2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetyl]cyclohex-3-ene-1-carboxylate

C22H30O6 — CID 10916151

IUPACmethyl (1R,2R)-2-methyl-5-oxo-2-[2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetyl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)C=C[C@@]1(C)C(=O)CC1=C(C)CCC2(OCCO2)C1(C)C
InChIInChI=1S/C22H30O6/c1-14-6-9-22(27-10-11-28-22)20(2,3)16(14)13-18(24)21(4)8-7-15(23)12-17(21)19(25)26-5/h7-8,17H,6,9-13H2,1-5H3/t17-,21+/m0/s1
InChIKeyKRGJXUYWJFDKJE-LAUBAEHRSA-N
MW390.48 g/mol
LogP3.15
Rot. Bonds4

About methyl (1R,2R)-2-methyl-5-oxo-2-[2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetyl]cyclohex-3-ene-1-carboxylate

methyl (1R,2R)-2-methyl-5-oxo-2-[2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetyl]cyclohex-3-ene-1-carboxylate (PubChem CID 10916151) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is methyl (1R,2R)-2-methyl-5-oxo-2-[2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R)-2-methyl-5-oxo-2-[2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetyl]cyclohex-3-ene-1-carboxylate
PubChem CID10916151
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Namemethyl (1R,2R)-2-methyl-5-oxo-2-[2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetyl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)C=C[C@@]1(C)C(=O)CC1=C(C)CCC2(OCCO2)C1(C)C
InChIInChI=1S/C22H30O6/c1-14-6-9-22(27-10-11-28-22)20(2,3)16(14)13-18(24)21(4)8-7-15(23)12-17(21)19(25)26-5/h7-8,17H,6,9-13H2,1-5H3/t17-,21+/m0/s1
InChIKeyKRGJXUYWJFDKJE-LAUBAEHRSA-N
XLogP3.15
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,2R)-2-methyl-5-oxo-2-[2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetyl]cyclohex-3-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R)-2-methyl-5-oxo-2-[2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2R)-2-methyl-5-oxo-2-[2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetyl]cyclohex-3-ene-1-carboxylate (CID 10916151) is methyl (1R,2R)-2-methyl-5-oxo-2-[2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R)-2-methyl-5-oxo-2-[2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2R)-2-methyl-5-oxo-2-[2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetyl]cyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1CC(=O)C=C[C@@]1(C)C(=O)CC1=C(C)CCC2(OCCO2)C1(C)C.
What is the InChIKey of methyl (1R,2R)-2-methyl-5-oxo-2-[2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is KRGJXUYWJFDKJE-LAUBAEHRSA-N. The full InChI is InChI=1S/C22H30O6/c1-14-6-9-22(27-10-11-28-22)20(2,3)16(14)13-18(24)21(4)8-7-15(23)12-17(21)19(25)26-5/h7-8,17H,6,9-13H2,1-5H3/t17-,21+/m0/s1.
What are the key properties of methyl (1R,2R)-2-methyl-5-oxo-2-[2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetyl]cyclohex-3-ene-1-carboxylate?
methyl (1R,2R)-2-methyl-5-oxo-2-[2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R)-2-methyl-5-oxo-2-[2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10916151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).