methyl 9-acetyloxy-10-(butanoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate

C22H32O7 — CID 162870073

IUPACmethyl 9-acetyloxy-10-(butanoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate
SMILESC=C(C)C1CC=C(C(=O)OC)CCC2OC2(COC(=O)CCC)C(OC(C)=O)C1
InChIInChI=1S/C22H32O7/c1-6-7-20(24)27-13-22-18(29-22)11-10-16(21(25)26-5)8-9-17(14(2)3)12-19(22)28-15(4)23/h8,17-19H,2,6-7,9-13H2,1,3-5H3
InChIKeyNDXKGBCIWWGTJJ-UHFFFAOYSA-N
MW408.49 g/mol
LogP3.26
Rot. Bonds7

About methyl 9-acetyloxy-10-(butanoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate

methyl 9-acetyloxy-10-(butanoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate (PubChem CID 162870073) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is methyl 9-acetyloxy-10-(butanoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl 9-acetyloxy-10-(butanoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate
PubChem CID162870073
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Namemethyl 9-acetyloxy-10-(butanoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate
SMILESC=C(C)C1CC=C(C(=O)OC)CCC2OC2(COC(=O)CCC)C(OC(C)=O)C1
InChIInChI=1S/C22H32O7/c1-6-7-20(24)27-13-22-18(29-22)11-10-16(21(25)26-5)8-9-17(14(2)3)12-19(22)28-15(4)23/h8,17-19H,2,6-7,9-13H2,1,3-5H3
InChIKeyNDXKGBCIWWGTJJ-UHFFFAOYSA-N
XLogP3.26
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,4Z,7S,9S,10S)-9-[(2R)-2-methylbutanoyl]oxy-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate
CID 163013029
methyl (1R,4Z,7R,10S)-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate
CID 163044318
ethyl N-[(4R)-4-prop-1-en-2-ylcyclohexene-1-carbonyl]carbamate
CID 91137121
[(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 102203535
2,2-dimethyl-1-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-1-one
CID 169026631
ethyl (5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carboxylate
CID 102015354
dimethyl (1R,4E,6Z,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate
CID 101427087
dimethyl (1R,4Z,6E,10Z,14R)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate
CID 11749222
dimethyl (1R,4Z,6E,10E,14R)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate
CID 162939114
[(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-en-4-yl]methyl acetate
CID 71466878
[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] undecanoate
CID 50943567
methyl (4aR,7S,8aS)-4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate
CID 162875906

Frequently Asked Questions

What is the IUPAC name of methyl 9-acetyloxy-10-(butanoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate?
The IUPAC name of methyl 9-acetyloxy-10-(butanoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate (CID 162870073) is methyl 9-acetyloxy-10-(butanoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate.
What is the SMILES notation for methyl 9-acetyloxy-10-(butanoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate?
The canonical SMILES for methyl 9-acetyloxy-10-(butanoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate is C=C(C)C1CC=C(C(=O)OC)CCC2OC2(COC(=O)CCC)C(OC(C)=O)C1.
What is the InChIKey of methyl 9-acetyloxy-10-(butanoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate?
The InChIKey is NDXKGBCIWWGTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O7/c1-6-7-20(24)27-13-22-18(29-22)11-10-16(21(25)26-5)8-9-17(14(2)3)12-19(22)28-15(4)23/h8,17-19H,2,6-7,9-13H2,1,3-5H3.
What are the key properties of methyl 9-acetyloxy-10-(butanoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate?
methyl 9-acetyloxy-10-(butanoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate has a molecular weight of 408.49 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-acetyloxy-10-(butanoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate is sourced from PubChem (CID 162870073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).