[(2R,3S,3aE,5S,8R,9Z,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate

C22H30O4 — CID 101248964

IUPAC[(2R,3S,3aE,5S,8R,9Z,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate
SMILESC=C(C)[C@H]1/C=C\[C@@H](C)C(=O)[C@H]2C[C@@H](C)[C@H](OC(C)=O)/C2=C/[C@H](C)C(=O)C1
InChIInChI=1S/C22H30O4/c1-12(2)17-8-7-13(3)21(25)18-10-15(5)22(26-16(6)23)19(18)9-14(4)20(24)11-17/h7-9,13-15,17-18,22H,1,10-11H2,2-6H3/b8-7-,19-9+/t13-,14+,15-,17+,18+,22+/m1/s1
InChIKeyXSEUJTRCOWEKGS-KJIVZFOASA-N
MW358.48 g/mol
LogP4.06
Rot. Bonds2

About [(2R,3S,3aE,5S,8R,9Z,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate

[(2R,3S,3aE,5S,8R,9Z,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate (PubChem CID 101248964) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(2R,3S,3aE,5S,8R,9Z,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,3aE,5S,8R,9Z,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate
PubChem CID101248964
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[(2R,3S,3aE,5S,8R,9Z,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate
SMILESC=C(C)[C@H]1/C=C\[C@@H](C)C(=O)[C@H]2C[C@@H](C)[C@H](OC(C)=O)/C2=C/[C@H](C)C(=O)C1
InChIInChI=1S/C22H30O4/c1-12(2)17-8-7-13(3)21(25)18-10-15(5)22(26-16(6)23)19(18)9-14(4)20(24)11-17/h7-9,13-15,17-18,22H,1,10-11H2,2-6H3/b8-7-,19-9+/t13-,14+,15-,17+,18+,22+/m1/s1
InChIKeyXSEUJTRCOWEKGS-KJIVZFOASA-N
XLogP4.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R,3S,3aE,5S,8R,9Z,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate with MolForge

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Related Compounds

[(1S,3E,5R,7S,10R,11E,13R,14R)-3,6,6,10,14-pentamethyl-2,9-dioxo-13-tricyclo[10.3.0.05,7]pentadeca-3,11-dienyl] acetate
CID 145967978
[(2R,3R,3aE,5S,8S,9E,11R,12aS)-5-hydroxy-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-2,3,7,8,11,12a-hexahydro-1H-cyclopenta[11]annulen-3-yl] acetate
CID 145967444
[(2R,3R,3aE,5R,8S,9E,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate
CID 145971890
[(1S,3R,5R,7S,10R,11E,13R,14R)-3,6,6,10,14-pentamethyl-2,9-dioxo-13-tricyclo[10.3.0.05,7]pentadec-11-enyl] acetate
CID 145972868
[(2R,3R,3aS,4Z,8S,9E,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,3a,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate
CID 145975977
[(2R,3S,3aE,5S,8R,9E,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate
CID 10981226
[(3aE,9Z)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate
CID 101239631
[(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (Z)-2-methylbut-2-enoate
CID 14164888
Jatrophenone
CID 15923201
[(2R,3R,3aE,5R,8R,9Z,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate
CID 21590076
methyl 7-[(1R,2S,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-4-oxohept-2-enoate
CID 53727040
methyl 7-[(1R,2S,3R)-2-[(1S)-1-acetyloxy-4,4-dimethyloct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
CID 57050868

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,3aE,5S,8R,9Z,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate?
The IUPAC name of [(2R,3S,3aE,5S,8R,9Z,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate (CID 101248964) is [(2R,3S,3aE,5S,8R,9Z,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate.
What is the SMILES notation for [(2R,3S,3aE,5S,8R,9Z,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate?
The canonical SMILES for [(2R,3S,3aE,5S,8R,9Z,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate is C=C(C)[C@H]1/C=C\[C@@H](C)C(=O)[C@H]2C[C@@H](C)[C@H](OC(C)=O)/C2=C/[C@H](C)C(=O)C1.
What is the InChIKey of [(2R,3S,3aE,5S,8R,9Z,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate?
The InChIKey is XSEUJTRCOWEKGS-KJIVZFOASA-N. The full InChI is InChI=1S/C22H30O4/c1-12(2)17-8-7-13(3)21(25)18-10-15(5)22(26-16(6)23)19(18)9-14(4)20(24)11-17/h7-9,13-15,17-18,22H,1,10-11H2,2-6H3/b8-7-,19-9+/t13-,14+,15-,17+,18+,22+/m1/s1.
What are the key properties of [(2R,3S,3aE,5S,8R,9Z,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate?
[(2R,3S,3aE,5S,8R,9Z,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate has a molecular weight of 358.48 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,3aE,5S,8R,9Z,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate is sourced from PubChem (CID 101248964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).