(3R)-6,6-dimethyl-3-[(E)-3-phenylprop-2-enyl]oxan-2-one

C16H20O2 — CID 15415733

IUPAC(3R)-6,6-dimethyl-3-[(E)-3-phenylprop-2-enyl]oxan-2-one
SMILESCC1(C)CC[C@H](C/C=C/c2ccccc2)C(=O)O1
InChIInChI=1S/C16H20O2/c1-16(2)12-11-14(15(17)18-16)10-6-9-13-7-4-3-5-8-13/h3-9,14H,10-12H2,1-2H3/b9-6+/t14-/m0/s1
InChIKeySGSWLFNTXYYRQP-MRZGDXHCSA-N
MW244.33 g/mol
LogP3.82
Rot. Bonds3

About (3R)-6,6-dimethyl-3-[(E)-3-phenylprop-2-enyl]oxan-2-one

(3R)-6,6-dimethyl-3-[(E)-3-phenylprop-2-enyl]oxan-2-one (PubChem CID 15415733) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (3R)-6,6-dimethyl-3-[(E)-3-phenylprop-2-enyl]oxan-2-one.

Molecular Properties

Compound Name(3R)-6,6-dimethyl-3-[(E)-3-phenylprop-2-enyl]oxan-2-one
PubChem CID15415733
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(3R)-6,6-dimethyl-3-[(E)-3-phenylprop-2-enyl]oxan-2-one
SMILESCC1(C)CC[C@H](C/C=C/c2ccccc2)C(=O)O1
InChIInChI=1S/C16H20O2/c1-16(2)12-11-14(15(17)18-16)10-6-9-13-7-4-3-5-8-13/h3-9,14H,10-12H2,1-2H3/b9-6+/t14-/m0/s1
InChIKeySGSWLFNTXYYRQP-MRZGDXHCSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[(Z)-3-phenylprop-2-enyl]oxolane-2,5-dione
CID 98547363
6-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-one
CID 155146759
5,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]cyclohexane-1,3-dione
CID 58867904
2,2-dimethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]-1,3-dioxane-4,6-dione
CID 24807027
6-(3-phenylprop-2-enyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 76995964
[(E)-3-cyclohexylprop-1-enyl]benzene
CID 22325167
1-methyl-4-[[(E)-3-phenylprop-2-enyl]amino]cyclohexan-1-ol
CID 142884549
4-iodo-5,5-dimethyl-3-[(E)-3-phenylprop-2-enyl]furan-2-one
CID 45276563
7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one
CID 135289881
(1S,5R)-8-[(E)-3-phenylprop-2-enyl]-8-azabicyclo[3.2.1]octan-3-one
CID 164887957
1,7-dimethyl-7-(2-phenylethenyl)bicyclo[2.2.1]heptane
CID 161422444
(1S,4R,5R,8S,9S,12S,14R)-8,12-dimethyl-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 163077829

Frequently Asked Questions

What is the IUPAC name of (3R)-6,6-dimethyl-3-[(E)-3-phenylprop-2-enyl]oxan-2-one?
The IUPAC name of (3R)-6,6-dimethyl-3-[(E)-3-phenylprop-2-enyl]oxan-2-one (CID 15415733) is (3R)-6,6-dimethyl-3-[(E)-3-phenylprop-2-enyl]oxan-2-one.
What is the SMILES notation for (3R)-6,6-dimethyl-3-[(E)-3-phenylprop-2-enyl]oxan-2-one?
The canonical SMILES for (3R)-6,6-dimethyl-3-[(E)-3-phenylprop-2-enyl]oxan-2-one is CC1(C)CC[C@H](C/C=C/c2ccccc2)C(=O)O1.
What is the InChIKey of (3R)-6,6-dimethyl-3-[(E)-3-phenylprop-2-enyl]oxan-2-one?
The InChIKey is SGSWLFNTXYYRQP-MRZGDXHCSA-N. The full InChI is InChI=1S/C16H20O2/c1-16(2)12-11-14(15(17)18-16)10-6-9-13-7-4-3-5-8-13/h3-9,14H,10-12H2,1-2H3/b9-6+/t14-/m0/s1.
What are the key properties of (3R)-6,6-dimethyl-3-[(E)-3-phenylprop-2-enyl]oxan-2-one?
(3R)-6,6-dimethyl-3-[(E)-3-phenylprop-2-enyl]oxan-2-one has a molecular weight of 244.33 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6,6-dimethyl-3-[(E)-3-phenylprop-2-enyl]oxan-2-one is sourced from PubChem (CID 15415733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).