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

C11H18O3 — CID 121299647

IUPAC(4S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one
SMILESC=CC[C@]1(O)CC(=O)O[C@@H](CC)C1C
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-PCFYAGROSA-N
MW198.26 g/mol
LogP1.66
Rot. Bonds3

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

(4S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one (PubChem CID 121299647) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (4S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one.

Molecular Properties

Compound Name(4S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one
PubChem CID121299647
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(4S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one
SMILESC=CC[C@]1(O)CC(=O)O[C@@H](CC)C1C
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-PCFYAGROSA-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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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one?
The IUPAC name of (4S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one (CID 121299647) is (4S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one.
What is the SMILES notation for (4S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one?
The canonical SMILES for (4S,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)C1C.
What is the InChIKey of (4S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one?
The InChIKey is YYVJFRRZNGPJSM-PCFYAGROSA-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 (4S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one?
(4S,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 (4S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one is sourced from PubChem (CID 121299647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).