(4R,5S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one

C11H18O3 — CID 71503717

IUPAC(4R,5S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one
SMILESC=CC[C@@]1(O)CC(=O)O[C@@H](CC)[C@@H]1C
InChIInChI=1S/C11H18O3/c1-4-6-11(13)7-10(12)14-9(5-2)8(11)3/h4,8-9,13H,1,5-7H2,2-3H3/t8-,9-,11+/m0/s1
InChIKeyYYVJFRRZNGPJSM-ATZCPNFKSA-N
MW198.26 g/mol
LogP1.66
Rot. Bonds3

About (4R,5S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one

(4R,5S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one (PubChem CID 71503717) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (4R,5S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one.

Molecular Properties

Compound Name(4R,5S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one
PubChem CID71503717
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(4R,5S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one
SMILESC=CC[C@@]1(O)CC(=O)O[C@@H](CC)[C@@H]1C
InChIInChI=1S/C11H18O3/c1-4-6-11(13)7-10(12)14-9(5-2)8(11)3/h4,8-9,13H,1,5-7H2,2-3H3/t8-,9-,11+/m0/s1
InChIKeyYYVJFRRZNGPJSM-ATZCPNFKSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.66
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

Ethyl 2-(1-hydroxycyclohexyl)but-3-enoate
CID 10242289
Ethyl 2-(1-hydroxycyclopentyl)-3-butenoate
CID 10330364
(3R,4S,5R,6R)-4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-one
CID 11481545
(4R,6R)-6-[(2R)-1-hydroxypropan-2-yl]-4-prop-2-enyloxan-2-one
CID 11858826
(4S,5S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one
CID 71503716
(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
(4S,5S,6S)-6-ethyl-5-methyl-4-prop-2-enyl-4-trimethylsilyloxyoxan-2-one
CID 134966756
(3R,5R)-6-(but-3-en-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-one
CID 154731534
methyl 2-((2R,3R,5R,6S)-6-((R)-but-3-en-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-yl)acetate
CID 154731549
Ethyl 3-hydroxy-3-(cyclohex-3-enyl)propionate
CID 601961
Methyl 2-(1-hydroxycyclopentyl)but-3-enoate
CID 13348229

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one?
The IUPAC name of (4R,5S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one (CID 71503717) is (4R,5S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one.
What is the SMILES notation for (4R,5S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one?
The canonical SMILES for (4R,5S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one is C=CC[C@@]1(O)CC(=O)O[C@@H](CC)[C@@H]1C.
What is the InChIKey of (4R,5S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one?
The InChIKey is YYVJFRRZNGPJSM-ATZCPNFKSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-6-11(13)7-10(12)14-9(5-2)8(11)3/h4,8-9,13H,1,5-7H2,2-3H3/t8-,9-,11+/m0/s1.
What are the key properties of (4R,5S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one?
(4R,5S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one has a molecular weight of 198.26 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one is sourced from PubChem (CID 71503717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).