(4R,6R)-6-[(2R)-1-hydroxypropan-2-yl]-4-prop-2-enyloxan-2-one

C11H18O3 — CID 11858826

IUPAC(4R,6R)-6-[(2R)-1-hydroxypropan-2-yl]-4-prop-2-enyloxan-2-one
SMILESC=CC[C@H]1CC(=O)O[C@@H]([C@H](C)CO)C1
InChIInChI=1S/C11H18O3/c1-3-4-9-5-10(8(2)7-12)14-11(13)6-9/h3,8-10,12H,1,4-7H2,2H3/t8-,9-,10-/m1/s1
InChIKeyHRJWBUXICZGIHW-OPRDCNLKSA-N
MW198.26 g/mol
LogP1.51
Rot. Bonds4

About (4R,6R)-6-[(2R)-1-hydroxypropan-2-yl]-4-prop-2-enyloxan-2-one

(4R,6R)-6-[(2R)-1-hydroxypropan-2-yl]-4-prop-2-enyloxan-2-one (PubChem CID 11858826) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (4R,6R)-6-[(2R)-1-hydroxypropan-2-yl]-4-prop-2-enyloxan-2-one.

Molecular Properties

Compound Name(4R,6R)-6-[(2R)-1-hydroxypropan-2-yl]-4-prop-2-enyloxan-2-one
PubChem CID11858826
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(4R,6R)-6-[(2R)-1-hydroxypropan-2-yl]-4-prop-2-enyloxan-2-one
SMILESC=CC[C@H]1CC(=O)O[C@@H]([C@H](C)CO)C1
InChIInChI=1S/C11H18O3/c1-3-4-9-5-10(8(2)7-12)14-11(13)6-9/h3,8-10,12H,1,4-7H2,2H3/t8-,9-,10-/m1/s1
InChIKeyHRJWBUXICZGIHW-OPRDCNLKSA-N
XLogP1.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5R,6R)-4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-one
CID 11481545
(2S,3R,4R,6S)-3-hydroxy-2,4,6-trimethyloct-7-enoic acid
CID 24754786
(4S,5S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one
CID 71503716
(4R,5S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one
CID 71503717
(2S)-2-[(2S,5S,6S)-6-[(2R)-but-3-en-2-yl]-5-methyloxan-2-yl]propanoic acid
CID 101459009
ethyl (2R)-2-[(S)-cyclohexyl(hydroxy)methyl]but-3-enoate
CID 134966650
methyl (3R,5S,6S,7S)-6-hydroxy-3,5,7-trimethylnon-8-enoate
CID 134988267
(4S,6S)-6-((R)-4-hydroxyhept-6-en-1-yl)-4-methyltetrahydro-2H-pyran-2-one
CID 145865230
(3R,5R)-6-(but-3-en-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-one
CID 154731534
propan-2-yl (4R)-4-[(S)-cyclohexyl(hydroxy)methyl]hex-5-enoate
CID 162403588
Ethyl 3-hydroxy-3-(cyclohex-3-enyl)propionate
CID 601961
3,5-dimethyl-6-[(E)-5-methylhex-3-en-2-yl]oxan-2-one
CID 21718721

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[(2R)-1-hydroxypropan-2-yl]-4-prop-2-enyloxan-2-one?
The IUPAC name of (4R,6R)-6-[(2R)-1-hydroxypropan-2-yl]-4-prop-2-enyloxan-2-one (CID 11858826) is (4R,6R)-6-[(2R)-1-hydroxypropan-2-yl]-4-prop-2-enyloxan-2-one.
What is the SMILES notation for (4R,6R)-6-[(2R)-1-hydroxypropan-2-yl]-4-prop-2-enyloxan-2-one?
The canonical SMILES for (4R,6R)-6-[(2R)-1-hydroxypropan-2-yl]-4-prop-2-enyloxan-2-one is C=CC[C@H]1CC(=O)O[C@@H]([C@H](C)CO)C1.
What is the InChIKey of (4R,6R)-6-[(2R)-1-hydroxypropan-2-yl]-4-prop-2-enyloxan-2-one?
The InChIKey is HRJWBUXICZGIHW-OPRDCNLKSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-4-9-5-10(8(2)7-12)14-11(13)6-9/h3,8-10,12H,1,4-7H2,2H3/t8-,9-,10-/m1/s1.
What are the key properties of (4R,6R)-6-[(2R)-1-hydroxypropan-2-yl]-4-prop-2-enyloxan-2-one?
(4R,6R)-6-[(2R)-1-hydroxypropan-2-yl]-4-prop-2-enyloxan-2-one has a molecular weight of 198.26 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[(2R)-1-hydroxypropan-2-yl]-4-prop-2-enyloxan-2-one is sourced from PubChem (CID 11858826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).