[(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] benzoate

C27H38O3 — CID 134155047

IUPAC[(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] benzoate
SMILESC/C1=C\C[C@]2(C(C)C)CC[C@@](C)(O2)[C@@H](OC(=O)c2ccccc2)CC/C(C)=C/CC1
InChIInChI=1S/C27H38O3/c1-20(2)27-17-16-22(4)11-9-10-21(3)14-15-24(26(5,30-27)18-19-27)29-25(28)23-12-7-6-8-13-23/h6-8,10,12-13,16,20,24H,9,11,14-15,17-19H2,1-5H3/b21-10+,22-16+/t24-,26+,27+/m0/s1
InChIKeyAKGLTDYPASAOIS-XEYDJRIMSA-N
MW410.60 g/mol
LogP7.03
Rot. Bonds3

About [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] benzoate

[(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] benzoate (PubChem CID 134155047) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] benzoate
PubChem CID134155047
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name[(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] benzoate
SMILESC/C1=C\C[C@]2(C(C)C)CC[C@@](C)(O2)[C@@H](OC(=O)c2ccccc2)CC/C(C)=C/CC1
InChIInChI=1S/C27H38O3/c1-20(2)27-17-16-22(4)11-9-10-21(3)14-15-24(26(5,30-27)18-19-27)29-25(28)23-12-7-6-8-13-23/h6-8,10,12-13,16,20,24H,9,11,14-15,17-19H2,1-5H3/b21-10+,22-16+/t24-,26+,27+/m0/s1
InChIKeyAKGLTDYPASAOIS-XEYDJRIMSA-N
XLogP7.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] benzoate?
The IUPAC name of [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] benzoate (CID 134155047) is [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] benzoate.
What is the SMILES notation for [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] benzoate?
The canonical SMILES for [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] benzoate is C/C1=C\C[C@]2(C(C)C)CC[C@@](C)(O2)[C@@H](OC(=O)c2ccccc2)CC/C(C)=C/CC1.
What is the InChIKey of [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] benzoate?
The InChIKey is AKGLTDYPASAOIS-XEYDJRIMSA-N. The full InChI is InChI=1S/C27H38O3/c1-20(2)27-17-16-22(4)11-9-10-21(3)14-15-24(26(5,30-27)18-19-27)29-25(28)23-12-7-6-8-13-23/h6-8,10,12-13,16,20,24H,9,11,14-15,17-19H2,1-5H3/b21-10+,22-16+/t24-,26+,27+/m0/s1.
What are the key properties of [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] benzoate?
[(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] benzoate has a molecular weight of 410.60 g/mol, XLogP of 7.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] benzoate is sourced from PubChem (CID 134155047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).