(2S)-4-acetyl-2-[(E,5S)-5-hydroxyhex-1-enyl]-5-methoxy-2-methylfuran-3-one

C14H20O5 — CID 163186078

IUPAC(2S)-4-acetyl-2-[(E,5S)-5-hydroxyhex-1-enyl]-5-methoxy-2-methylfuran-3-one
SMILESCOC1=C(C(C)=O)C(=O)[C@](C)(/C=C/CC[C@H](C)O)O1
InChIInChI=1S/C14H20O5/c1-9(15)7-5-6-8-14(3)12(17)11(10(2)16)13(18-4)19-14/h6,8-9,15H,5,7H2,1-4H3/b8-6+/t9-,14-/m0/s1
InChIKeyCFANDGBDJFIBOZ-LAQTXOASSA-N
MW268.31 g/mol
LogP1.51
Rot. Bonds6

About (2S)-4-acetyl-2-[(E,5S)-5-hydroxyhex-1-enyl]-5-methoxy-2-methylfuran-3-one

(2S)-4-acetyl-2-[(E,5S)-5-hydroxyhex-1-enyl]-5-methoxy-2-methylfuran-3-one (PubChem CID 163186078) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (2S)-4-acetyl-2-[(E,5S)-5-hydroxyhex-1-enyl]-5-methoxy-2-methylfuran-3-one.

Molecular Properties

Compound Name(2S)-4-acetyl-2-[(E,5S)-5-hydroxyhex-1-enyl]-5-methoxy-2-methylfuran-3-one
PubChem CID163186078
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(2S)-4-acetyl-2-[(E,5S)-5-hydroxyhex-1-enyl]-5-methoxy-2-methylfuran-3-one
SMILESCOC1=C(C(C)=O)C(=O)[C@](C)(/C=C/CC[C@H](C)O)O1
InChIInChI=1S/C14H20O5/c1-9(15)7-5-6-8-14(3)12(17)11(10(2)16)13(18-4)19-14/h6,8-9,15H,5,7H2,1-4H3/b8-6+/t9-,14-/m0/s1
InChIKeyCFANDGBDJFIBOZ-LAQTXOASSA-N
XLogP1.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-acetyl-2-[(E,5S)-5-hydroxyhex-1-enyl]-5-methoxy-2-methylfuran-3-one?
The IUPAC name of (2S)-4-acetyl-2-[(E,5S)-5-hydroxyhex-1-enyl]-5-methoxy-2-methylfuran-3-one (CID 163186078) is (2S)-4-acetyl-2-[(E,5S)-5-hydroxyhex-1-enyl]-5-methoxy-2-methylfuran-3-one.
What is the SMILES notation for (2S)-4-acetyl-2-[(E,5S)-5-hydroxyhex-1-enyl]-5-methoxy-2-methylfuran-3-one?
The canonical SMILES for (2S)-4-acetyl-2-[(E,5S)-5-hydroxyhex-1-enyl]-5-methoxy-2-methylfuran-3-one is COC1=C(C(C)=O)C(=O)[C@](C)(/C=C/CC[C@H](C)O)O1.
What is the InChIKey of (2S)-4-acetyl-2-[(E,5S)-5-hydroxyhex-1-enyl]-5-methoxy-2-methylfuran-3-one?
The InChIKey is CFANDGBDJFIBOZ-LAQTXOASSA-N. The full InChI is InChI=1S/C14H20O5/c1-9(15)7-5-6-8-14(3)12(17)11(10(2)16)13(18-4)19-14/h6,8-9,15H,5,7H2,1-4H3/b8-6+/t9-,14-/m0/s1.
What are the key properties of (2S)-4-acetyl-2-[(E,5S)-5-hydroxyhex-1-enyl]-5-methoxy-2-methylfuran-3-one?
(2S)-4-acetyl-2-[(E,5S)-5-hydroxyhex-1-enyl]-5-methoxy-2-methylfuran-3-one has a molecular weight of 268.31 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetyl-2-[(E,5S)-5-hydroxyhex-1-enyl]-5-methoxy-2-methylfuran-3-one is sourced from PubChem (CID 163186078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).