(2R,6S)-3,3-dimethyl-2-(2-phenylethyl)-6-prop-2-enyloxan-4-one

C18H24O2 — CID 101366620

IUPAC(2R,6S)-3,3-dimethyl-2-(2-phenylethyl)-6-prop-2-enyloxan-4-one
SMILESC=CC[C@H]1CC(=O)C(C)(C)[C@@H](CCc2ccccc2)O1
InChIInChI=1S/C18H24O2/c1-4-8-15-13-16(19)18(2,3)17(20-15)12-11-14-9-6-5-7-10-14/h4-7,9-10,15,17H,1,8,11-13H2,2-3H3/t15-,17+/m0/s1
InChIKeyBGBITLPEMIRWIF-DOTOQJQBSA-N
MW272.39 g/mol
LogP3.95
Rot. Bonds5

About (2R,6S)-3,3-dimethyl-2-(2-phenylethyl)-6-prop-2-enyloxan-4-one

(2R,6S)-3,3-dimethyl-2-(2-phenylethyl)-6-prop-2-enyloxan-4-one (PubChem CID 101366620) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (2R,6S)-3,3-dimethyl-2-(2-phenylethyl)-6-prop-2-enyloxan-4-one.

Molecular Properties

Compound Name(2R,6S)-3,3-dimethyl-2-(2-phenylethyl)-6-prop-2-enyloxan-4-one
PubChem CID101366620
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(2R,6S)-3,3-dimethyl-2-(2-phenylethyl)-6-prop-2-enyloxan-4-one
SMILESC=CC[C@H]1CC(=O)C(C)(C)[C@@H](CCc2ccccc2)O1
InChIInChI=1S/C18H24O2/c1-4-8-15-13-16(19)18(2,3)17(20-15)12-11-14-9-6-5-7-10-14/h4-7,9-10,15,17H,1,8,11-13H2,2-3H3/t15-,17+/m0/s1
InChIKeyBGBITLPEMIRWIF-DOTOQJQBSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-3,3-dimethyl-2-(2-phenylethyl)-6-prop-2-enyloxan-4-one?
The IUPAC name of (2R,6S)-3,3-dimethyl-2-(2-phenylethyl)-6-prop-2-enyloxan-4-one (CID 101366620) is (2R,6S)-3,3-dimethyl-2-(2-phenylethyl)-6-prop-2-enyloxan-4-one.
What is the SMILES notation for (2R,6S)-3,3-dimethyl-2-(2-phenylethyl)-6-prop-2-enyloxan-4-one?
The canonical SMILES for (2R,6S)-3,3-dimethyl-2-(2-phenylethyl)-6-prop-2-enyloxan-4-one is C=CC[C@H]1CC(=O)C(C)(C)[C@@H](CCc2ccccc2)O1.
What is the InChIKey of (2R,6S)-3,3-dimethyl-2-(2-phenylethyl)-6-prop-2-enyloxan-4-one?
The InChIKey is BGBITLPEMIRWIF-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H24O2/c1-4-8-15-13-16(19)18(2,3)17(20-15)12-11-14-9-6-5-7-10-14/h4-7,9-10,15,17H,1,8,11-13H2,2-3H3/t15-,17+/m0/s1.
What are the key properties of (2R,6S)-3,3-dimethyl-2-(2-phenylethyl)-6-prop-2-enyloxan-4-one?
(2R,6S)-3,3-dimethyl-2-(2-phenylethyl)-6-prop-2-enyloxan-4-one has a molecular weight of 272.39 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-3,3-dimethyl-2-(2-phenylethyl)-6-prop-2-enyloxan-4-one is sourced from PubChem (CID 101366620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).