(1S,2R,5S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one

C16H18O3 — CID 11032569

IUPAC(1S,2R,5S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@]12C=C[C@](C)(O1)[C@@H](OCc1ccccc1)C(=O)C2
InChIInChI=1S/C16H18O3/c1-15-8-9-16(2,19-15)14(13(17)10-15)18-11-12-6-4-3-5-7-12/h3-9,14H,10-11H2,1-2H3/t14-,15+,16-/m0/s1
InChIKeyBTAUPXVWLKHKEE-XHSDSOJGSA-N
MW258.32 g/mol
LogP2.65
Rot. Bonds3

About (1S,2R,5S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1S,2R,5S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 11032569) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (1S,2R,5S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2R,5S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID11032569
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name(1S,2R,5S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@]12C=C[C@](C)(O1)[C@@H](OCc1ccccc1)C(=O)C2
InChIInChI=1S/C16H18O3/c1-15-8-9-16(2,19-15)14(13(17)10-15)18-11-12-6-4-3-5-7-12/h3-9,14H,10-11H2,1-2H3/t14-,15+,16-/m0/s1
InChIKeyBTAUPXVWLKHKEE-XHSDSOJGSA-N
XLogP2.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,5S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,5R)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101362915
(2S,3S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-ol
CID 101060938
(1S,2R,3R,6S,7S,8R)-6-hydroxy-2,7-dimethyl-3-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-4-one
CID 71467311
(1S,3S,5S)-2,2-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one
CID 11265435
(2,2,6,6-tetramethylcyclohexyl)oxymethylbenzene
CID 121352123
(3R)-2,2-dimethyl-3-phenylmethoxycyclobutan-1-one
CID 97041960
(7S,8aR)-8,8-dimethyl-7-phenylmethoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one
CID 25228229
(3aR,6R,6aR)-1,5,5-trimethyl-6-phenylmethoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
CID 10730911
(4R)-3,3-dimethyl-4-phenylmethoxyoxolane
CID 68901005
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one
CID 118068857
ethane;2-phenylmethoxycyclobutan-1-one
CID 143382516

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2R,5S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 11032569) is (1S,2R,5S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2R,5S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2R,5S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one is C[C@]12C=C[C@](C)(O1)[C@@H](OCc1ccccc1)C(=O)C2.
What is the InChIKey of (1S,2R,5S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is BTAUPXVWLKHKEE-XHSDSOJGSA-N. The full InChI is InChI=1S/C16H18O3/c1-15-8-9-16(2,19-15)14(13(17)10-15)18-11-12-6-4-3-5-7-12/h3-9,14H,10-11H2,1-2H3/t14-,15+,16-/m0/s1.
What are the key properties of (1S,2R,5S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,2R,5S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 258.32 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 11032569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).