(2S)-4-[(E,5S)-5-hydroxyhept-3-en-6-ynyl]-2-methyl-2H-furan-5-one

C12H14O3 — CID 10352939

IUPAC(2S)-4-[(E,5S)-5-hydroxyhept-3-en-6-ynyl]-2-methyl-2H-furan-5-one
SMILESC#C[C@@H](O)/C=C/CCC1=C[C@H](C)OC1=O
InChIInChI=1S/C12H14O3/c1-3-11(13)7-5-4-6-10-8-9(2)15-12(10)14/h1,5,7-9,11,13H,4,6H2,2H3/b7-5+/t9-,11+/m0/s1
InChIKeyHXDXTMOGRXPNNT-ACFJMREFSA-N
MW206.24 g/mol
LogP1.19
Rot. Bonds4

About (2S)-4-[(E,5S)-5-hydroxyhept-3-en-6-ynyl]-2-methyl-2H-furan-5-one

(2S)-4-[(E,5S)-5-hydroxyhept-3-en-6-ynyl]-2-methyl-2H-furan-5-one (PubChem CID 10352939) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (2S)-4-[(E,5S)-5-hydroxyhept-3-en-6-ynyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(E,5S)-5-hydroxyhept-3-en-6-ynyl]-2-methyl-2H-furan-5-one
PubChem CID10352939
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(2S)-4-[(E,5S)-5-hydroxyhept-3-en-6-ynyl]-2-methyl-2H-furan-5-one
SMILESC#C[C@@H](O)/C=C/CCC1=C[C@H](C)OC1=O
InChIInChI=1S/C12H14O3/c1-3-11(13)7-5-4-6-10-8-9(2)15-12(10)14/h1,5,7-9,11,13H,4,6H2,2H3/b7-5+/t9-,11+/m0/s1
InChIKeyHXDXTMOGRXPNNT-ACFJMREFSA-N
XLogP1.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4E,6S,7E,10S)-6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one
CID 38350981
(2R)-4-[(2Z,4S,9S)-4,9-dihydroxyundeca-2,10-dien-5,7-diynyl]-2-methyl-2H-furan-5-one
CID 11097678
(2R)-4-[(Z)-11-hydroxyundec-2-en-5,7,9-triynyl]-2-methyl-2H-furan-5-one
CID 11821130
5-(but-3-en-1-yl)-3-propylfuran-2(5H)-one
CID 139584592
8-hydroxypregaliellalactone B
CID 146683487
Aspergone A
CID 156581208
5-methyl-3-propyl-2(5H)-furanone
CID 14116105
4-(1-hydroxypropyl)-2-methyl-2H-furan-5-one
CID 130130837
2-methyl-4-pent-4-ynyl-2H-furan-5-one
CID 134971973
(4Z,6S,7E,10S)-6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one
CID 154708892
Pregaliellactone D
CID 139588303
2-butyl-3-(3-hydroxyprop-1-ynyl)-2H-furan-5-one
CID 11074276

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(E,5S)-5-hydroxyhept-3-en-6-ynyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(E,5S)-5-hydroxyhept-3-en-6-ynyl]-2-methyl-2H-furan-5-one (CID 10352939) is (2S)-4-[(E,5S)-5-hydroxyhept-3-en-6-ynyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(E,5S)-5-hydroxyhept-3-en-6-ynyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(E,5S)-5-hydroxyhept-3-en-6-ynyl]-2-methyl-2H-furan-5-one is C#C[C@@H](O)/C=C/CCC1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-4-[(E,5S)-5-hydroxyhept-3-en-6-ynyl]-2-methyl-2H-furan-5-one?
The InChIKey is HXDXTMOGRXPNNT-ACFJMREFSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-11(13)7-5-4-6-10-8-9(2)15-12(10)14/h1,5,7-9,11,13H,4,6H2,2H3/b7-5+/t9-,11+/m0/s1.
What are the key properties of (2S)-4-[(E,5S)-5-hydroxyhept-3-en-6-ynyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(E,5S)-5-hydroxyhept-3-en-6-ynyl]-2-methyl-2H-furan-5-one has a molecular weight of 206.24 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(E,5S)-5-hydroxyhept-3-en-6-ynyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10352939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).