[(3S,4E,6S,11R,16R)-16-acetyloxy-4,15,15-trimethyl-8-methylidene-2-oxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl] acetate

C24H32O5 — CID 24764027

IUPAC[(3S,4E,6S,11R,16R)-16-acetyloxy-4,15,15-trimethyl-8-methylidene-2-oxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl] acetate
SMILESC=C1CC[C@@H]2CCC3=C(C(=O)[C@@H](/C(C)=C\[C@@H](OC(C)=O)C1)[C@H]3OC(C)=O)C2(C)C
InChIInChI=1S/C24H32O5/c1-13-7-8-17-9-10-19-21(24(17,5)6)22(27)20(23(19)29-16(4)26)14(2)12-18(11-13)28-15(3)25/h12,17-18,20,23H,1,7-11H2,2-6H3/b14-12-/t17-,18+,20-,23+/m1/s1
InChIKeyYICUPWCFXISWNS-WQTNANTNSA-N
MW400.52 g/mol
LogP4.47
Rot. Bonds2

About [(3S,4E,6S,11R,16R)-16-acetyloxy-4,15,15-trimethyl-8-methylidene-2-oxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl] acetate

[(3S,4E,6S,11R,16R)-16-acetyloxy-4,15,15-trimethyl-8-methylidene-2-oxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl] acetate (PubChem CID 24764027) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is [(3S,4E,6S,11R,16R)-16-acetyloxy-4,15,15-trimethyl-8-methylidene-2-oxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl] acetate.

Molecular Properties

Compound Name[(3S,4E,6S,11R,16R)-16-acetyloxy-4,15,15-trimethyl-8-methylidene-2-oxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl] acetate
PubChem CID24764027
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name[(3S,4E,6S,11R,16R)-16-acetyloxy-4,15,15-trimethyl-8-methylidene-2-oxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl] acetate
SMILESC=C1CC[C@@H]2CCC3=C(C(=O)[C@@H](/C(C)=C\[C@@H](OC(C)=O)C1)[C@H]3OC(C)=O)C2(C)C
InChIInChI=1S/C24H32O5/c1-13-7-8-17-9-10-19-21(24(17,5)6)22(27)20(23(19)29-16(4)26)14(2)12-18(11-13)28-15(3)25/h12,17-18,20,23H,1,7-11H2,2-6H3/b14-12-/t17-,18+,20-,23+/m1/s1
InChIKeyYICUPWCFXISWNS-WQTNANTNSA-N
XLogP4.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,4E,6S,11R,16R)-16-acetyloxy-4,15,15-trimethyl-8-methylidene-2-oxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4E,6S,11R,16R)-16-acetyloxy-4,15,15-trimethyl-8-methylidene-2-oxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl] acetate?
The IUPAC name of [(3S,4E,6S,11R,16R)-16-acetyloxy-4,15,15-trimethyl-8-methylidene-2-oxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl] acetate (CID 24764027) is [(3S,4E,6S,11R,16R)-16-acetyloxy-4,15,15-trimethyl-8-methylidene-2-oxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl] acetate.
What is the SMILES notation for [(3S,4E,6S,11R,16R)-16-acetyloxy-4,15,15-trimethyl-8-methylidene-2-oxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl] acetate?
The canonical SMILES for [(3S,4E,6S,11R,16R)-16-acetyloxy-4,15,15-trimethyl-8-methylidene-2-oxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl] acetate is C=C1CC[C@@H]2CCC3=C(C(=O)[C@@H](/C(C)=C\[C@@H](OC(C)=O)C1)[C@H]3OC(C)=O)C2(C)C.
What is the InChIKey of [(3S,4E,6S,11R,16R)-16-acetyloxy-4,15,15-trimethyl-8-methylidene-2-oxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl] acetate?
The InChIKey is YICUPWCFXISWNS-WQTNANTNSA-N. The full InChI is InChI=1S/C24H32O5/c1-13-7-8-17-9-10-19-21(24(17,5)6)22(27)20(23(19)29-16(4)26)14(2)12-18(11-13)28-15(3)25/h12,17-18,20,23H,1,7-11H2,2-6H3/b14-12-/t17-,18+,20-,23+/m1/s1.
What are the key properties of [(3S,4E,6S,11R,16R)-16-acetyloxy-4,15,15-trimethyl-8-methylidene-2-oxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl] acetate?
[(3S,4E,6S,11R,16R)-16-acetyloxy-4,15,15-trimethyl-8-methylidene-2-oxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl] acetate has a molecular weight of 400.52 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4E,6S,11R,16R)-16-acetyloxy-4,15,15-trimethyl-8-methylidene-2-oxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl] acetate is sourced from PubChem (CID 24764027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).