[2-[(1S,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] propanoate

C20H26O3 — CID 99734816

IUPAC[2-[(1S,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1[C@@H]1OC[C@H]2[C@@H](C)[C@H]1C(C)=C[C@@H]2C
InChIInChI=1S/C20H26O3/c1-5-18(21)23-17-9-7-6-8-15(17)20-19-13(3)10-12(2)16(11-22-20)14(19)4/h6-10,12,14,16,19-20H,5,11H2,1-4H3/t12-,14+,16+,19+,20-/m0/s1
InChIKeyJIMCKQMOIJWJJV-QACNYOMVSA-N
MW314.43 g/mol
LogP4.54
Rot. Bonds3

About [2-[(1S,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] propanoate

[2-[(1S,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] propanoate (PubChem CID 99734816) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is [2-[(1S,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] propanoate.

Molecular Properties

Compound Name[2-[(1S,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] propanoate
PubChem CID99734816
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name[2-[(1S,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1[C@@H]1OC[C@H]2[C@@H](C)[C@H]1C(C)=C[C@@H]2C
InChIInChI=1S/C20H26O3/c1-5-18(21)23-17-9-7-6-8-15(17)20-19-13(3)10-12(2)16(11-22-20)14(19)4/h6-10,12,14,16,19-20H,5,11H2,1-4H3/t12-,14+,16+,19+,20-/m0/s1
InChIKeyJIMCKQMOIJWJJV-QACNYOMVSA-N
XLogP4.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] propanoate?
The IUPAC name of [2-[(1S,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] propanoate (CID 99734816) is [2-[(1S,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] propanoate.
What is the SMILES notation for [2-[(1S,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] propanoate?
The canonical SMILES for [2-[(1S,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] propanoate is CCC(=O)Oc1ccccc1[C@@H]1OC[C@H]2[C@@H](C)[C@H]1C(C)=C[C@@H]2C.
What is the InChIKey of [2-[(1S,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] propanoate?
The InChIKey is JIMCKQMOIJWJJV-QACNYOMVSA-N. The full InChI is InChI=1S/C20H26O3/c1-5-18(21)23-17-9-7-6-8-15(17)20-19-13(3)10-12(2)16(11-22-20)14(19)4/h6-10,12,14,16,19-20H,5,11H2,1-4H3/t12-,14+,16+,19+,20-/m0/s1.
What are the key properties of [2-[(1S,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] propanoate?
[2-[(1S,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] propanoate has a molecular weight of 314.43 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] propanoate is sourced from PubChem (CID 99734816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).