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

C22H28O7 — CID 10873150

IUPACmethyl (1R,2R)-2-methyl-5-oxo-2-[2-oxo-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)C(=O)C1=C(C)CCC2(OCCO2)C1(C)C
InChIInChI=1S/C22H28O7/c1-13-6-9-22(28-10-11-29-22)20(2,3)16(13)17(24)18(25)21(4)8-7-14(23)12-15(21)19(26)27-5/h7-8,15H,6,9-12H2,1-5H3/t15-,21+/m0/s1
InChIKeyWXMQXXHBCPZXQF-YCRPNKLZSA-N
MW404.46 g/mol
LogP2.33
Rot. Bonds4

About methyl (1R,2R)-2-methyl-5-oxo-2-[2-oxo-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-oxo-2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetyl]cyclohex-3-ene-1-carboxylate (PubChem CID 10873150) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is methyl (1R,2R)-2-methyl-5-oxo-2-[2-oxo-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-oxo-2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetyl]cyclohex-3-ene-1-carboxylate
PubChem CID10873150
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Namemethyl (1R,2R)-2-methyl-5-oxo-2-[2-oxo-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)C(=O)C1=C(C)CCC2(OCCO2)C1(C)C
InChIInChI=1S/C22H28O7/c1-13-6-9-22(28-10-11-29-22)20(2,3)16(13)17(24)18(25)21(4)8-7-14(23)12-15(21)19(26)27-5/h7-8,15H,6,9-12H2,1-5H3/t15-,21+/m0/s1
InChIKeyWXMQXXHBCPZXQF-YCRPNKLZSA-N
XLogP2.33
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl (1R,2R)-2-methyl-5-oxo-2-[2-oxo-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-oxo-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-oxo-2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetyl]cyclohex-3-ene-1-carboxylate (CID 10873150) is methyl (1R,2R)-2-methyl-5-oxo-2-[2-oxo-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-oxo-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-oxo-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)C(=O)C1=C(C)CCC2(OCCO2)C1(C)C.
What is the InChIKey of methyl (1R,2R)-2-methyl-5-oxo-2-[2-oxo-2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is WXMQXXHBCPZXQF-YCRPNKLZSA-N. The full InChI is InChI=1S/C22H28O7/c1-13-6-9-22(28-10-11-29-22)20(2,3)16(13)17(24)18(25)21(4)8-7-14(23)12-15(21)19(26)27-5/h7-8,15H,6,9-12H2,1-5H3/t15-,21+/m0/s1.
What are the key properties of methyl (1R,2R)-2-methyl-5-oxo-2-[2-oxo-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-oxo-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 404.46 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R)-2-methyl-5-oxo-2-[2-oxo-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 10873150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).