[(4E,7R,8S,9E,11S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-7-yl] acetate

C22H36O4 — CID 23266101

IUPAC[(4E,7R,8S,9E,11S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-7-yl] acetate
SMILESCC(=O)O[C@@H]1C/C=C(\C)CCC2OC2(C)CC[C@@H](C(C)C)/C=C/[C@]1(C)O
InChIInChI=1S/C22H36O4/c1-15(2)18-11-13-21(5,24)19(25-17(4)23)9-7-16(3)8-10-20-22(6,26-20)14-12-18/h7,11,13,15,18-20,24H,8-10,12,14H2,1-6H3/b13-11+,16-7+/t18-,19+,20?,21-,22?/m0/s1
InChIKeyYHSWWAKFVQHFHC-DPBYPFFOSA-N
MW364.53 g/mol
LogP4.57
Rot. Bonds2

About [(4E,7R,8S,9E,11S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-7-yl] acetate

[(4E,7R,8S,9E,11S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-7-yl] acetate (PubChem CID 23266101) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is [(4E,7R,8S,9E,11S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-7-yl] acetate.

Molecular Properties

Compound Name[(4E,7R,8S,9E,11S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-7-yl] acetate
PubChem CID23266101
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name[(4E,7R,8S,9E,11S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-7-yl] acetate
SMILESCC(=O)O[C@@H]1C/C=C(\C)CCC2OC2(C)CC[C@@H](C(C)C)/C=C/[C@]1(C)O
InChIInChI=1S/C22H36O4/c1-15(2)18-11-13-21(5,24)19(25-17(4)23)9-7-16(3)8-10-20-22(6,26-20)14-12-18/h7,11,13,15,18-20,24H,8-10,12,14H2,1-6H3/b13-11+,16-7+/t18-,19+,20?,21-,22?/m0/s1
InChIKeyYHSWWAKFVQHFHC-DPBYPFFOSA-N
XLogP4.57
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4E,7R,8S,9E,11S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-7-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4E,6R,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-ol
CID 71727085
[(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate
CID 162914606
[8-(2-acetyloxypropan-2-yl)-1,5,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-3-yl] acetate
CID 74051418
(1S,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 11148775
1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 522445
(1S,2E,4R,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 162957245
[(1S,3S,6E,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] acetate
CID 177467133
5,10,16-trimethyl-13-propan-2-yl-4,9,17-trioxatetracyclo[14.1.0.03,5.08,10]heptadec-14-ene
CID 5250430
[(1S,2R,12R)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate
CID 123252803
[(1R,2S,5Z,9Z,12R)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate
CID 162934789
[(1S,2R,9Z,12R)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate
CID 177419568
(10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl) acetate
CID 162821397

Frequently Asked Questions

What is the IUPAC name of [(4E,7R,8S,9E,11S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-7-yl] acetate?
The IUPAC name of [(4E,7R,8S,9E,11S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-7-yl] acetate (CID 23266101) is [(4E,7R,8S,9E,11S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-7-yl] acetate.
What is the SMILES notation for [(4E,7R,8S,9E,11S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-7-yl] acetate?
The canonical SMILES for [(4E,7R,8S,9E,11S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-7-yl] acetate is CC(=O)O[C@@H]1C/C=C(\C)CCC2OC2(C)CC[C@@H](C(C)C)/C=C/[C@]1(C)O.
What is the InChIKey of [(4E,7R,8S,9E,11S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-7-yl] acetate?
The InChIKey is YHSWWAKFVQHFHC-DPBYPFFOSA-N. The full InChI is InChI=1S/C22H36O4/c1-15(2)18-11-13-21(5,24)19(25-17(4)23)9-7-16(3)8-10-20-22(6,26-20)14-12-18/h7,11,13,15,18-20,24H,8-10,12,14H2,1-6H3/b13-11+,16-7+/t18-,19+,20?,21-,22?/m0/s1.
What are the key properties of [(4E,7R,8S,9E,11S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-7-yl] acetate?
[(4E,7R,8S,9E,11S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-7-yl] acetate has a molecular weight of 364.53 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,7R,8S,9E,11S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-7-yl] acetate is sourced from PubChem (CID 23266101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).