[(1S,3R,4S,5E,8Z,10S,11R)-4-hydroxy-4,8,11-trimethyl-11-(4-methylpent-3-enyl)-7-oxo-3-bicyclo[8.1.0]undeca-5,8-dienyl] acetate

C22H32O4 — CID 23247440

IUPAC[(1S,3R,4S,5E,8Z,10S,11R)-4-hydroxy-4,8,11-trimethyl-11-(4-methylpent-3-enyl)-7-oxo-3-bicyclo[8.1.0]undeca-5,8-dienyl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2[C@H](/C=C(/C)C(=O)/C=C/[C@]1(C)O)[C@]2(C)CCC=C(C)C
InChIInChI=1S/C22H32O4/c1-14(2)8-7-10-21(5)17-12-15(3)19(24)9-11-22(6,25)20(13-18(17)21)26-16(4)23/h8-9,11-12,17-18,20,25H,7,10,13H2,1-6H3/b11-9+,15-12-/t17-,18-,20+,21-,22-/m0/s1
InChIKeyPXISSXSNRLLQOK-UKNZKKBLSA-N
MW360.49 g/mol
LogP4.14
Rot. Bonds4

About [(1S,3R,4S,5E,8Z,10S,11R)-4-hydroxy-4,8,11-trimethyl-11-(4-methylpent-3-enyl)-7-oxo-3-bicyclo[8.1.0]undeca-5,8-dienyl] acetate

[(1S,3R,4S,5E,8Z,10S,11R)-4-hydroxy-4,8,11-trimethyl-11-(4-methylpent-3-enyl)-7-oxo-3-bicyclo[8.1.0]undeca-5,8-dienyl] acetate (PubChem CID 23247440) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(1S,3R,4S,5E,8Z,10S,11R)-4-hydroxy-4,8,11-trimethyl-11-(4-methylpent-3-enyl)-7-oxo-3-bicyclo[8.1.0]undeca-5,8-dienyl] acetate.

Molecular Properties

Compound Name[(1S,3R,4S,5E,8Z,10S,11R)-4-hydroxy-4,8,11-trimethyl-11-(4-methylpent-3-enyl)-7-oxo-3-bicyclo[8.1.0]undeca-5,8-dienyl] acetate
PubChem CID23247440
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(1S,3R,4S,5E,8Z,10S,11R)-4-hydroxy-4,8,11-trimethyl-11-(4-methylpent-3-enyl)-7-oxo-3-bicyclo[8.1.0]undeca-5,8-dienyl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2[C@H](/C=C(/C)C(=O)/C=C/[C@]1(C)O)[C@]2(C)CCC=C(C)C
InChIInChI=1S/C22H32O4/c1-14(2)8-7-10-21(5)17-12-15(3)19(24)9-11-22(6,25)20(13-18(17)21)26-16(4)23/h8-9,11-12,17-18,20,25H,7,10,13H2,1-6H3/b11-9+,15-12-/t17-,18-,20+,21-,22-/m0/s1
InChIKeyPXISSXSNRLLQOK-UKNZKKBLSA-N
XLogP4.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,3R,4S,5E,8Z,10S,11R)-4-hydroxy-4,8,11-trimethyl-11-(4-methylpent-3-enyl)-7-oxo-3-bicyclo[8.1.0]undeca-5,8-dienyl] acetate with MolForge

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Related Compounds

(1R,2Z,6Z,10S,11R)-3,7,11-trimethyl-11-(4-methylpent-3-enyl)bicyclo[8.1.0]undeca-2,6-diene
CID 171666172
[(1R,6S,7R)-3,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[4.1.0]hept-2-enyl] acetate
CID 11737109
[(1R,2R,5S)-2-hydroxy-2-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexyl] acetate
CID 10945854
[(1S,2S,5S,6S,7R,10R)-2,6,10,13,14-pentamethyl-6-(4-methylpent-3-enyl)-16-oxo-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] acetate
CID 102261406
(1R,2R,4R,6S,7S)-2,7-dimethyl-7-(4-methylpent-3-enyl)-3-oxatricyclo[4.1.1.02,4]octan-5-one
CID 170988893
[(1S,2R,3S,4R,7S,12S,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate
CID 162983004
(4R,5R)-3-acetyl-4,5-dimethyl-4-(4-methylpent-3-enyl)oxolan-2-one
CID 10879182
[1-acetyloxy-2,8-dimethyl-5-(6-methylhepta-2,5-dien-2-yl)-3-tricyclo[5.3.0.02,6]decanyl] acetate
CID 162964587
(1S,5R)-6-methyl-6-(4-methylpent-3-enyl)-3-oxabicyclo[3.1.0]hexane
CID 101410501
5-methyl-5-(4-methylpent-3-enyl)cyclohex-2-en-1-one
CID 11194863
[(1S,2R,3S,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-acetyloxy-2,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate
CID 22829113
[(1R,3E,5R,7S,9R,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2E,4E)-octa-2,4-dienoate
CID 125416286

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S,5E,8Z,10S,11R)-4-hydroxy-4,8,11-trimethyl-11-(4-methylpent-3-enyl)-7-oxo-3-bicyclo[8.1.0]undeca-5,8-dienyl] acetate?
The IUPAC name of [(1S,3R,4S,5E,8Z,10S,11R)-4-hydroxy-4,8,11-trimethyl-11-(4-methylpent-3-enyl)-7-oxo-3-bicyclo[8.1.0]undeca-5,8-dienyl] acetate (CID 23247440) is [(1S,3R,4S,5E,8Z,10S,11R)-4-hydroxy-4,8,11-trimethyl-11-(4-methylpent-3-enyl)-7-oxo-3-bicyclo[8.1.0]undeca-5,8-dienyl] acetate.
What is the SMILES notation for [(1S,3R,4S,5E,8Z,10S,11R)-4-hydroxy-4,8,11-trimethyl-11-(4-methylpent-3-enyl)-7-oxo-3-bicyclo[8.1.0]undeca-5,8-dienyl] acetate?
The canonical SMILES for [(1S,3R,4S,5E,8Z,10S,11R)-4-hydroxy-4,8,11-trimethyl-11-(4-methylpent-3-enyl)-7-oxo-3-bicyclo[8.1.0]undeca-5,8-dienyl] acetate is CC(=O)O[C@@H]1C[C@H]2[C@H](/C=C(/C)C(=O)/C=C/[C@]1(C)O)[C@]2(C)CCC=C(C)C.
What is the InChIKey of [(1S,3R,4S,5E,8Z,10S,11R)-4-hydroxy-4,8,11-trimethyl-11-(4-methylpent-3-enyl)-7-oxo-3-bicyclo[8.1.0]undeca-5,8-dienyl] acetate?
The InChIKey is PXISSXSNRLLQOK-UKNZKKBLSA-N. The full InChI is InChI=1S/C22H32O4/c1-14(2)8-7-10-21(5)17-12-15(3)19(24)9-11-22(6,25)20(13-18(17)21)26-16(4)23/h8-9,11-12,17-18,20,25H,7,10,13H2,1-6H3/b11-9+,15-12-/t17-,18-,20+,21-,22-/m0/s1.
What are the key properties of [(1S,3R,4S,5E,8Z,10S,11R)-4-hydroxy-4,8,11-trimethyl-11-(4-methylpent-3-enyl)-7-oxo-3-bicyclo[8.1.0]undeca-5,8-dienyl] acetate?
[(1S,3R,4S,5E,8Z,10S,11R)-4-hydroxy-4,8,11-trimethyl-11-(4-methylpent-3-enyl)-7-oxo-3-bicyclo[8.1.0]undeca-5,8-dienyl] acetate has a molecular weight of 360.49 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S,5E,8Z,10S,11R)-4-hydroxy-4,8,11-trimethyl-11-(4-methylpent-3-enyl)-7-oxo-3-bicyclo[8.1.0]undeca-5,8-dienyl] acetate is sourced from PubChem (CID 23247440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).