[4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] acetate

C19H24O3 — CID 929288

IUPAC[4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H]2OC[C@H]3[C@@H](C)[C@@H]2C(C)=C[C@H]3C)cc1
InChIInChI=1S/C19H24O3/c1-11-9-12(2)18-13(3)17(11)10-21-19(18)15-5-7-16(8-6-15)22-14(4)20/h5-9,11,13,17-19H,10H2,1-4H3/t11-,13-,17-,18+,19+/m1/s1
InChIKeySRZZJSRTPWVXAD-ONYVYNMZSA-N
MW300.40 g/mol
LogP4.15
Rot. Bonds2

About [4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] acetate

[4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] acetate (PubChem CID 929288) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is [4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] acetate
PubChem CID929288
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name[4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H]2OC[C@H]3[C@@H](C)[C@@H]2C(C)=C[C@H]3C)cc1
InChIInChI=1S/C19H24O3/c1-11-9-12(2)18-13(3)17(11)10-21-19(18)15-5-7-16(8-6-15)22-14(4)20/h5-9,11,13,17-19H,10H2,1-4H3/t11-,13-,17-,18+,19+/m1/s1
InChIKeySRZZJSRTPWVXAD-ONYVYNMZSA-N
XLogP4.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.15
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 [4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] acetate?
The IUPAC name of [4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] acetate (CID 929288) is [4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] acetate is CC(=O)Oc1ccc([C@@H]2OC[C@H]3[C@@H](C)[C@@H]2C(C)=C[C@H]3C)cc1.
What is the InChIKey of [4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] acetate?
The InChIKey is SRZZJSRTPWVXAD-ONYVYNMZSA-N. The full InChI is InChI=1S/C19H24O3/c1-11-9-12(2)18-13(3)17(11)10-21-19(18)15-5-7-16(8-6-15)22-14(4)20/h5-9,11,13,17-19H,10H2,1-4H3/t11-,13-,17-,18+,19+/m1/s1.
What are the key properties of [4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] acetate?
[4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] acetate has a molecular weight of 300.40 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] acetate is sourced from PubChem (CID 929288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).