2-[4-methyl-3-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxycyclohexyl]propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate

C30H44O8 — CID 586228

IUPAC2-[4-methyl-3-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxycyclohexyl]propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate
SMILESCC(COC(=O)C12CCC(C)(OC1=O)C2(C)C)C1CCC(C)C(OC(=O)C23CCC(C)(OC2=O)C3(C)C)C1
InChIInChI=1S/C30H44O8/c1-17-9-10-19(15-20(17)36-22(32)30-14-12-28(8,26(30,5)6)38-24(30)34)18(2)16-35-21(31)29-13-11-27(7,25(29,3)4)37-23(29)33/h17-20H,9-16H2,1-8H3
InChIKeyWNMTWRJPBYDLGL-UHFFFAOYSA-N
MW532.67 g/mol
LogP4.76
Rot. Bonds6

About 2-[4-methyl-3-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxycyclohexyl]propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate

2-[4-methyl-3-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxycyclohexyl]propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate (PubChem CID 586228) has the molecular formula C30H44O8 and a molecular weight of 532.67 g/mol. Its IUPAC name is 2-[4-methyl-3-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxycyclohexyl]propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate.

Molecular Properties

Compound Name2-[4-methyl-3-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxycyclohexyl]propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate
PubChem CID586228
Molecular FormulaC30H44O8
Molecular Weight532.67 g/mol
Exact Mass532.30
IUPAC Name2-[4-methyl-3-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxycyclohexyl]propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate
SMILESCC(COC(=O)C12CCC(C)(OC1=O)C2(C)C)C1CCC(C)C(OC(=O)C23CCC(C)(OC2=O)C3(C)C)C1
InChIInChI=1S/C30H44O8/c1-17-9-10-19(15-20(17)36-22(32)30-14-12-28(8,26(30,5)6)38-24(30)34)18(2)16-35-21(31)29-13-11-27(7,25(29,3)4)37-23(29)33/h17-20H,9-16H2,1-8H3
InChIKeyWNMTWRJPBYDLGL-UHFFFAOYSA-N
XLogP4.76
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[4-methyl-3-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxycyclohexyl]propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxycyclohexyl]propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate?
The IUPAC name of 2-[4-methyl-3-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxycyclohexyl]propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate (CID 586228) is 2-[4-methyl-3-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxycyclohexyl]propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate.
What is the SMILES notation for 2-[4-methyl-3-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxycyclohexyl]propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate?
The canonical SMILES for 2-[4-methyl-3-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxycyclohexyl]propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate is CC(COC(=O)C12CCC(C)(OC1=O)C2(C)C)C1CCC(C)C(OC(=O)C23CCC(C)(OC2=O)C3(C)C)C1.
What is the InChIKey of 2-[4-methyl-3-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxycyclohexyl]propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate?
The InChIKey is WNMTWRJPBYDLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O8/c1-17-9-10-19(15-20(17)36-22(32)30-14-12-28(8,26(30,5)6)38-24(30)34)18(2)16-35-21(31)29-13-11-27(7,25(29,3)4)37-23(29)33/h17-20H,9-16H2,1-8H3.
What are the key properties of 2-[4-methyl-3-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxycyclohexyl]propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate?
2-[4-methyl-3-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxycyclohexyl]propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate has a molecular weight of 532.67 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxycyclohexyl]propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate is sourced from PubChem (CID 586228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).