[(1R,4E,8E,12S,13S)-4,8,12-trimethyl-15-oxo-13-bicyclo[10.2.2]hexadeca-4,8-dienyl] acetate

C21H32O3 — CID 135049013

IUPAC[(1R,4E,8E,12S,13S)-4,8,12-trimethyl-15-oxo-13-bicyclo[10.2.2]hexadeca-4,8-dienyl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2CC/C(C)=C/CC/C(C)=C/CC[C@@]1(C)CC2=O
InChIInChI=1S/C21H32O3/c1-15-7-5-8-16(2)10-11-18-13-20(24-17(3)22)21(4,12-6-9-15)14-19(18)23/h8-9,18,20H,5-7,10-14H2,1-4H3/b15-9+,16-8+/t18-,20+,21+/m1/s1
InChIKeyNCTPCONYIYTWHO-JXYPWIJQSA-N
MW332.48 g/mol
LogP5.15
Rot. Bonds1

About [(1R,4E,8E,12S,13S)-4,8,12-trimethyl-15-oxo-13-bicyclo[10.2.2]hexadeca-4,8-dienyl] acetate

[(1R,4E,8E,12S,13S)-4,8,12-trimethyl-15-oxo-13-bicyclo[10.2.2]hexadeca-4,8-dienyl] acetate (PubChem CID 135049013) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is [(1R,4E,8E,12S,13S)-4,8,12-trimethyl-15-oxo-13-bicyclo[10.2.2]hexadeca-4,8-dienyl] acetate.

Molecular Properties

Compound Name[(1R,4E,8E,12S,13S)-4,8,12-trimethyl-15-oxo-13-bicyclo[10.2.2]hexadeca-4,8-dienyl] acetate
PubChem CID135049013
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name[(1R,4E,8E,12S,13S)-4,8,12-trimethyl-15-oxo-13-bicyclo[10.2.2]hexadeca-4,8-dienyl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2CC/C(C)=C/CC/C(C)=C/CC[C@@]1(C)CC2=O
InChIInChI=1S/C21H32O3/c1-15-7-5-8-16(2)10-11-18-13-20(24-17(3)22)21(4,12-6-9-15)14-19(18)23/h8-9,18,20H,5-7,10-14H2,1-4H3/b15-9+,16-8+/t18-,20+,21+/m1/s1
InChIKeyNCTPCONYIYTWHO-JXYPWIJQSA-N
XLogP5.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,4E,8E,12S,13S)-4,8,12-trimethyl-15-oxo-13-bicyclo[10.2.2]hexadeca-4,8-dienyl] acetate?
The IUPAC name of [(1R,4E,8E,12S,13S)-4,8,12-trimethyl-15-oxo-13-bicyclo[10.2.2]hexadeca-4,8-dienyl] acetate (CID 135049013) is [(1R,4E,8E,12S,13S)-4,8,12-trimethyl-15-oxo-13-bicyclo[10.2.2]hexadeca-4,8-dienyl] acetate.
What is the SMILES notation for [(1R,4E,8E,12S,13S)-4,8,12-trimethyl-15-oxo-13-bicyclo[10.2.2]hexadeca-4,8-dienyl] acetate?
The canonical SMILES for [(1R,4E,8E,12S,13S)-4,8,12-trimethyl-15-oxo-13-bicyclo[10.2.2]hexadeca-4,8-dienyl] acetate is CC(=O)O[C@H]1C[C@H]2CC/C(C)=C/CC/C(C)=C/CC[C@@]1(C)CC2=O.
What is the InChIKey of [(1R,4E,8E,12S,13S)-4,8,12-trimethyl-15-oxo-13-bicyclo[10.2.2]hexadeca-4,8-dienyl] acetate?
The InChIKey is NCTPCONYIYTWHO-JXYPWIJQSA-N. The full InChI is InChI=1S/C21H32O3/c1-15-7-5-8-16(2)10-11-18-13-20(24-17(3)22)21(4,12-6-9-15)14-19(18)23/h8-9,18,20H,5-7,10-14H2,1-4H3/b15-9+,16-8+/t18-,20+,21+/m1/s1.
What are the key properties of [(1R,4E,8E,12S,13S)-4,8,12-trimethyl-15-oxo-13-bicyclo[10.2.2]hexadeca-4,8-dienyl] acetate?
[(1R,4E,8E,12S,13S)-4,8,12-trimethyl-15-oxo-13-bicyclo[10.2.2]hexadeca-4,8-dienyl] acetate has a molecular weight of 332.48 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4E,8E,12S,13S)-4,8,12-trimethyl-15-oxo-13-bicyclo[10.2.2]hexadeca-4,8-dienyl] acetate is sourced from PubChem (CID 135049013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).