(2S)-5-ethyl-2-[(E,3S,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-4-(hydroxymethyl)-2-methylfuran-3-one

C16H26O4 — CID 10636637

IUPAC(2S)-5-ethyl-2-[(E,3S,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-4-(hydroxymethyl)-2-methylfuran-3-one
SMILESCCC1=C(CO)C(=O)[C@](C)(/C=C(\C)[C@@H](O)[C@@H](C)CC)O1
InChIInChI=1S/C16H26O4/c1-6-10(3)14(18)11(4)8-16(5)15(19)12(9-17)13(7-2)20-16/h8,10,14,17-18H,6-7,9H2,1-5H3/b11-8+/t10-,14-,16-/m0/s1
InChIKeySMULVQLXQOAZLH-QKVBFUPUSA-N
MW282.38 g/mol
LogP2.35
Rot. Bonds6

About (2S)-5-ethyl-2-[(E,3S,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-4-(hydroxymethyl)-2-methylfuran-3-one

(2S)-5-ethyl-2-[(E,3S,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-4-(hydroxymethyl)-2-methylfuran-3-one (PubChem CID 10636637) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (2S)-5-ethyl-2-[(E,3S,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-4-(hydroxymethyl)-2-methylfuran-3-one.

Molecular Properties

Compound Name(2S)-5-ethyl-2-[(E,3S,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-4-(hydroxymethyl)-2-methylfuran-3-one
PubChem CID10636637
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(2S)-5-ethyl-2-[(E,3S,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-4-(hydroxymethyl)-2-methylfuran-3-one
SMILESCCC1=C(CO)C(=O)[C@](C)(/C=C(\C)[C@@H](O)[C@@H](C)CC)O1
InChIInChI=1S/C16H26O4/c1-6-10(3)14(18)11(4)8-16(5)15(19)12(9-17)13(7-2)20-16/h8,10,14,17-18H,6-7,9H2,1-5H3/b11-8+/t10-,14-,16-/m0/s1
InChIKeySMULVQLXQOAZLH-QKVBFUPUSA-N
XLogP2.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2S)-5-ethyl-2-[(E,3S,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-4-(hydroxymethyl)-2-methylfuran-3-one?
The IUPAC name of (2S)-5-ethyl-2-[(E,3S,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-4-(hydroxymethyl)-2-methylfuran-3-one (CID 10636637) is (2S)-5-ethyl-2-[(E,3S,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-4-(hydroxymethyl)-2-methylfuran-3-one.
What is the SMILES notation for (2S)-5-ethyl-2-[(E,3S,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-4-(hydroxymethyl)-2-methylfuran-3-one?
The canonical SMILES for (2S)-5-ethyl-2-[(E,3S,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-4-(hydroxymethyl)-2-methylfuran-3-one is CCC1=C(CO)C(=O)[C@](C)(/C=C(\C)[C@@H](O)[C@@H](C)CC)O1.
What is the InChIKey of (2S)-5-ethyl-2-[(E,3S,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-4-(hydroxymethyl)-2-methylfuran-3-one?
The InChIKey is SMULVQLXQOAZLH-QKVBFUPUSA-N. The full InChI is InChI=1S/C16H26O4/c1-6-10(3)14(18)11(4)8-16(5)15(19)12(9-17)13(7-2)20-16/h8,10,14,17-18H,6-7,9H2,1-5H3/b11-8+/t10-,14-,16-/m0/s1.
What are the key properties of (2S)-5-ethyl-2-[(E,3S,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-4-(hydroxymethyl)-2-methylfuran-3-one?
(2S)-5-ethyl-2-[(E,3S,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-4-(hydroxymethyl)-2-methylfuran-3-one has a molecular weight of 282.38 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-ethyl-2-[(E,3S,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-4-(hydroxymethyl)-2-methylfuran-3-one is sourced from PubChem (CID 10636637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).