[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4,8,9-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate

C23H36O6 — CID 11711234

IUPAC[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4,8,9-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
SMILESCOC[C@H]1CC[C@@H]2/C1=C\[C@]1(C)C(=C([C@H](C)COC(C)=O)C[C@@H]1O)[C@@H](O)[C@H](O)[C@@H]2C
InChIInChI=1S/C23H36O6/c1-12(10-29-14(3)24)17-8-19(25)23(4)9-18-15(11-28-5)6-7-16(18)13(2)21(26)22(27)20(17)23/h9,12-13,15-16,19,21-22,25-27H,6-8,10-11H2,1-5H3/b18-9-/t12-,13-,15-,16+,19+,21-,22-,23+/m1/s1
InChIKeyJWXDGEQLSBXQMO-FXMNBVRKSA-N
MW408.54 g/mol
LogP2.22
Rot. Bonds5

About [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4,8,9-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate

[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4,8,9-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate (PubChem CID 11711234) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4,8,9-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4,8,9-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
PubChem CID11711234
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4,8,9-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
SMILESCOC[C@H]1CC[C@@H]2/C1=C\[C@]1(C)C(=C([C@H](C)COC(C)=O)C[C@@H]1O)[C@@H](O)[C@H](O)[C@@H]2C
InChIInChI=1S/C23H36O6/c1-12(10-29-14(3)24)17-8-19(25)23(4)9-18-15(11-28-5)6-7-16(18)13(2)21(26)22(27)20(17)23/h9,12-13,15-16,19,21-22,25-27H,6-8,10-11H2,1-5H3/b18-9-/t12-,13-,15-,16+,19+,21-,22-,23+/m1/s1
InChIKeyJWXDGEQLSBXQMO-FXMNBVRKSA-N
XLogP2.22
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4,8,9-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4,8,9-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate?
The IUPAC name of [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4,8,9-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate (CID 11711234) is [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4,8,9-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate.
What is the SMILES notation for [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4,8,9-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate?
The canonical SMILES for [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4,8,9-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate is COC[C@H]1CC[C@@H]2/C1=C\[C@]1(C)C(=C([C@H](C)COC(C)=O)C[C@@H]1O)[C@@H](O)[C@H](O)[C@@H]2C.
What is the InChIKey of [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4,8,9-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate?
The InChIKey is JWXDGEQLSBXQMO-FXMNBVRKSA-N. The full InChI is InChI=1S/C23H36O6/c1-12(10-29-14(3)24)17-8-19(25)23(4)9-18-15(11-28-5)6-7-16(18)13(2)21(26)22(27)20(17)23/h9,12-13,15-16,19,21-22,25-27H,6-8,10-11H2,1-5H3/b18-9-/t12-,13-,15-,16+,19+,21-,22-,23+/m1/s1.
What are the key properties of [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4,8,9-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate?
[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4,8,9-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate has a molecular weight of 408.54 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4,8,9-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate is sourced from PubChem (CID 11711234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).