[(E)-5-acetyloxy-5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methylpent-2-enyl] acetate

C24H36O5 — CID 102032674

IUPAC[(E)-5-acetyloxy-5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methylpent-2-enyl] acetate
SMILESC=C1CCC(=O)[C@@H](C)CC[C@H]2[C@H]1C[C@]2(C)C(C/C=C(\C)COC(C)=O)OC(C)=O
InChIInChI=1S/C24H36O5/c1-15(14-28-18(4)25)7-12-23(29-19(5)26)24(6)13-20-16(2)9-11-22(27)17(3)8-10-21(20)24/h7,17,20-21,23H,2,8-14H2,1,3-6H3/b15-7+/t17-,20-,21-,23?,24-/m0/s1
InChIKeyIWNBZHHMWIPEJU-CELYAAKQSA-N
MW404.55 g/mol
LogP4.80
Rot. Bonds6

About [(E)-5-acetyloxy-5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methylpent-2-enyl] acetate

[(E)-5-acetyloxy-5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methylpent-2-enyl] acetate (PubChem CID 102032674) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is [(E)-5-acetyloxy-5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methylpent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-5-acetyloxy-5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methylpent-2-enyl] acetate
PubChem CID102032674
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name[(E)-5-acetyloxy-5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methylpent-2-enyl] acetate
SMILESC=C1CCC(=O)[C@@H](C)CC[C@H]2[C@H]1C[C@]2(C)C(C/C=C(\C)COC(C)=O)OC(C)=O
InChIInChI=1S/C24H36O5/c1-15(14-28-18(4)25)7-12-23(29-19(5)26)24(6)13-20-16(2)9-11-22(27)17(3)8-10-21(20)24/h7,17,20-21,23H,2,8-14H2,1,3-6H3/b15-7+/t17-,20-,21-,23?,24-/m0/s1
InChIKeyIWNBZHHMWIPEJU-CELYAAKQSA-N
XLogP4.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-5-oxopentan-2-yl] acetate
CID 25209929
[5-(6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl)-2-methyl-5-oxopentan-2-yl] acetate
CID 74430029
[(E)-2-methyl-5-[(1S,5S,6S)-6-methyl-2-methylidene-6-bicyclo[3.1.1]heptanyl]pent-2-enyl] acetate
CID 162848557
[(E)-5-[(1R,4aS,7E,10R,11aR)-1-acetyloxy-10-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-5-acetyloxy-2-methylpent-2-enyl] acetate
CID 22832328
[2-methyl-6-(4-methylidene-1-bicyclo[3.1.0]hexanyl)hept-2-enyl] acetate
CID 162902767
[2-methyl-4-(2,2,3-trimethylcyclopentyl)but-2-enyl] acetate
CID 146572141
[(5S)-5-acetyloxy-2-(acetyloxymethyl)-5-[(1S,4S,6R,10R,11R)-11-acetyloxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-14-yl]pent-2-enyl] acetate
CID 163109164
[(1S,5Z,10S)-6-(hydroxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate
CID 162917039
[2-(3-methylidenecyclobutyl)-2-oxoethyl] acetate
CID 167731073
1-[(1R,4S,8S)-10,10-dimethyl-7-methylidene-4-bicyclo[6.2.0]decanyl]ethanone
CID 121415673
[(4S,5S)-5-[(2R,3aR,8aS)-2,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-1H-azulen-2-yl]-2-oxooxan-4-yl]methyl acetate
CID 162903174
[(E)-2-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-oxobut-2-enyl] acetate
CID 16664238

Frequently Asked Questions

What is the IUPAC name of [(E)-5-acetyloxy-5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methylpent-2-enyl] acetate?
The IUPAC name of [(E)-5-acetyloxy-5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methylpent-2-enyl] acetate (CID 102032674) is [(E)-5-acetyloxy-5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methylpent-2-enyl] acetate.
What is the SMILES notation for [(E)-5-acetyloxy-5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methylpent-2-enyl] acetate?
The canonical SMILES for [(E)-5-acetyloxy-5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methylpent-2-enyl] acetate is C=C1CCC(=O)[C@@H](C)CC[C@H]2[C@H]1C[C@]2(C)C(C/C=C(\C)COC(C)=O)OC(C)=O.
What is the InChIKey of [(E)-5-acetyloxy-5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methylpent-2-enyl] acetate?
The InChIKey is IWNBZHHMWIPEJU-CELYAAKQSA-N. The full InChI is InChI=1S/C24H36O5/c1-15(14-28-18(4)25)7-12-23(29-19(5)26)24(6)13-20-16(2)9-11-22(27)17(3)8-10-21(20)24/h7,17,20-21,23H,2,8-14H2,1,3-6H3/b15-7+/t17-,20-,21-,23?,24-/m0/s1.
What are the key properties of [(E)-5-acetyloxy-5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methylpent-2-enyl] acetate?
[(E)-5-acetyloxy-5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methylpent-2-enyl] acetate has a molecular weight of 404.55 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-acetyloxy-5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methylpent-2-enyl] acetate is sourced from PubChem (CID 102032674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).