[(2R,9S)-14-formyl-2,10-dimethyl-5-propan-2-yl-9-tricyclo[9.4.0.02,6]pentadeca-4,10,14-trienyl] acetate

C23H32O3 — CID 162801101

IUPAC[(2R,9S)-14-formyl-2,10-dimethyl-5-propan-2-yl-9-tricyclo[9.4.0.02,6]pentadeca-4,10,14-trienyl] acetate
SMILESCC(=O)O[C@H]1CCC2C(C(C)C)=CC[C@@]2(C)C2C=C(C=O)CCC2=C1C
InChIInChI=1S/C23H32O3/c1-14(2)18-10-11-23(5)20(18)8-9-22(26-16(4)25)15(3)19-7-6-17(13-24)12-21(19)23/h10,12-14,20-22H,6-9,11H2,1-5H3/t20?,21?,22-,23+/m0/s1
InChIKeyLZTOXTYBXBMRNN-ZSTXGWIISA-N
MW356.51 g/mol
LogP5.17
Rot. Bonds3

About [(2R,9S)-14-formyl-2,10-dimethyl-5-propan-2-yl-9-tricyclo[9.4.0.02,6]pentadeca-4,10,14-trienyl] acetate

[(2R,9S)-14-formyl-2,10-dimethyl-5-propan-2-yl-9-tricyclo[9.4.0.02,6]pentadeca-4,10,14-trienyl] acetate (PubChem CID 162801101) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is [(2R,9S)-14-formyl-2,10-dimethyl-5-propan-2-yl-9-tricyclo[9.4.0.02,6]pentadeca-4,10,14-trienyl] acetate.

Molecular Properties

Compound Name[(2R,9S)-14-formyl-2,10-dimethyl-5-propan-2-yl-9-tricyclo[9.4.0.02,6]pentadeca-4,10,14-trienyl] acetate
PubChem CID162801101
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name[(2R,9S)-14-formyl-2,10-dimethyl-5-propan-2-yl-9-tricyclo[9.4.0.02,6]pentadeca-4,10,14-trienyl] acetate
SMILESCC(=O)O[C@H]1CCC2C(C(C)C)=CC[C@@]2(C)C2C=C(C=O)CCC2=C1C
InChIInChI=1S/C23H32O3/c1-14(2)18-10-11-23(5)20(18)8-9-22(26-16(4)25)15(3)19-7-6-17(13-24)12-21(19)23/h10,12-14,20-22H,6-9,11H2,1-5H3/t20?,21?,22-,23+/m0/s1
InChIKeyLZTOXTYBXBMRNN-ZSTXGWIISA-N
XLogP5.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,9S)-14-formyl-2,10-dimethyl-5-propan-2-yl-9-tricyclo[9.4.0.02,6]pentadeca-4,10,14-trienyl] acetate?
The IUPAC name of [(2R,9S)-14-formyl-2,10-dimethyl-5-propan-2-yl-9-tricyclo[9.4.0.02,6]pentadeca-4,10,14-trienyl] acetate (CID 162801101) is [(2R,9S)-14-formyl-2,10-dimethyl-5-propan-2-yl-9-tricyclo[9.4.0.02,6]pentadeca-4,10,14-trienyl] acetate.
What is the SMILES notation for [(2R,9S)-14-formyl-2,10-dimethyl-5-propan-2-yl-9-tricyclo[9.4.0.02,6]pentadeca-4,10,14-trienyl] acetate?
The canonical SMILES for [(2R,9S)-14-formyl-2,10-dimethyl-5-propan-2-yl-9-tricyclo[9.4.0.02,6]pentadeca-4,10,14-trienyl] acetate is CC(=O)O[C@H]1CCC2C(C(C)C)=CC[C@@]2(C)C2C=C(C=O)CCC2=C1C.
What is the InChIKey of [(2R,9S)-14-formyl-2,10-dimethyl-5-propan-2-yl-9-tricyclo[9.4.0.02,6]pentadeca-4,10,14-trienyl] acetate?
The InChIKey is LZTOXTYBXBMRNN-ZSTXGWIISA-N. The full InChI is InChI=1S/C23H32O3/c1-14(2)18-10-11-23(5)20(18)8-9-22(26-16(4)25)15(3)19-7-6-17(13-24)12-21(19)23/h10,12-14,20-22H,6-9,11H2,1-5H3/t20?,21?,22-,23+/m0/s1.
What are the key properties of [(2R,9S)-14-formyl-2,10-dimethyl-5-propan-2-yl-9-tricyclo[9.4.0.02,6]pentadeca-4,10,14-trienyl] acetate?
[(2R,9S)-14-formyl-2,10-dimethyl-5-propan-2-yl-9-tricyclo[9.4.0.02,6]pentadeca-4,10,14-trienyl] acetate has a molecular weight of 356.51 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,9S)-14-formyl-2,10-dimethyl-5-propan-2-yl-9-tricyclo[9.4.0.02,6]pentadeca-4,10,14-trienyl] acetate is sourced from PubChem (CID 162801101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).