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

C28H40O3 — CID 134136919

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] 2-phenylacetate
SMILESC/C1=C\C[C@]2(C(C)C)CC[C@@](C)(O2)[C@@H](OC(=O)Cc2ccccc2)CC/C(C)=C/CC1
InChIInChI=1S/C28H40O3/c1-21(2)28-17-16-23(4)11-9-10-22(3)14-15-25(27(5,31-28)18-19-28)30-26(29)20-24-12-7-6-8-13-24/h6-8,10,12-13,16,21,25H,9,11,14-15,17-20H2,1-5H3/b22-10+,23-16+/t25-,27+,28+/m0/s1
InChIKeyQCWPMFRYVOOFJC-UKTRBUHOSA-N
MW424.63 g/mol
LogP6.96
Rot. Bonds4

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] 2-phenylacetate

[(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] 2-phenylacetate (PubChem CID 134136919) has the molecular formula C28H40O3 and a molecular weight of 424.63 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] 2-phenylacetate.

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] 2-phenylacetate
PubChem CID134136919
Molecular FormulaC28H40O3
Molecular Weight424.63 g/mol
Exact Mass424.30
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] 2-phenylacetate
SMILESC/C1=C\C[C@]2(C(C)C)CC[C@@](C)(O2)[C@@H](OC(=O)Cc2ccccc2)CC/C(C)=C/CC1
InChIInChI=1S/C28H40O3/c1-21(2)28-17-16-23(4)11-9-10-22(3)14-15-25(27(5,31-28)18-19-28)30-26(29)20-24-12-7-6-8-13-24/h6-8,10,12-13,16,21,25H,9,11,14-15,17-20H2,1-5H3/b22-10+,23-16+/t25-,27+,28+/m0/s1
InChIKeyQCWPMFRYVOOFJC-UKTRBUHOSA-N
XLogP6.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 56.96
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] 2-phenylacetate 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] 2-phenylacetate?
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] 2-phenylacetate (CID 134136919) 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] 2-phenylacetate.
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] 2-phenylacetate?
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] 2-phenylacetate is C/C1=C\C[C@]2(C(C)C)CC[C@@](C)(O2)[C@@H](OC(=O)Cc2ccccc2)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] 2-phenylacetate?
The InChIKey is QCWPMFRYVOOFJC-UKTRBUHOSA-N. The full InChI is InChI=1S/C28H40O3/c1-21(2)28-17-16-23(4)11-9-10-22(3)14-15-25(27(5,31-28)18-19-28)30-26(29)20-24-12-7-6-8-13-24/h6-8,10,12-13,16,21,25H,9,11,14-15,17-20H2,1-5H3/b22-10+,23-16+/t25-,27+,28+/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] 2-phenylacetate?
[(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] 2-phenylacetate has a molecular weight of 424.63 g/mol, XLogP of 6.96, 4 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] 2-phenylacetate is sourced from PubChem (CID 134136919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).