3-[(6S)-6-hydroxyheptyl]-4-methyl-2H-furan-5-one

C12H20O3 — CID 163069773

IUPAC3-[(6S)-6-hydroxyheptyl]-4-methyl-2H-furan-5-one
SMILESCC1=C(CCCCC[C@H](C)O)COC1=O
InChIInChI=1S/C12H20O3/c1-9(13)6-4-3-5-7-11-8-15-12(14)10(11)2/h9,13H,3-8H2,1-2H3/t9-/m0/s1
InChIKeySPMSMOKNNWFXOX-VIFPVBQESA-N
MW212.29 g/mol
LogP2.19
Rot. Bonds6

About 3-[(6S)-6-hydroxyheptyl]-4-methyl-2H-furan-5-one

3-[(6S)-6-hydroxyheptyl]-4-methyl-2H-furan-5-one (PubChem CID 163069773) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-[(6S)-6-hydroxyheptyl]-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name3-[(6S)-6-hydroxyheptyl]-4-methyl-2H-furan-5-one
PubChem CID163069773
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-[(6S)-6-hydroxyheptyl]-4-methyl-2H-furan-5-one
SMILESCC1=C(CCCCC[C@H](C)O)COC1=O
InChIInChI=1S/C12H20O3/c1-9(13)6-4-3-5-7-11-8-15-12(14)10(11)2/h9,13H,3-8H2,1-2H3/t9-/m0/s1
InChIKeySPMSMOKNNWFXOX-VIFPVBQESA-N
XLogP2.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Appenolide B
CID 6436280
Appenolide C
CID 6444274
2(5H)-Furanone, 5-hydroxy-3,4-dimethyl-5-pentyl-
CID 328789
Dihydrobovolide, (+-)-
CID 13192443
Seiridin
CID 190634
(6E,11S,14E,15aS)-11-hydroxy-3,6,14-trimethyl-10-methylidene-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
CID 21725062
Pestalolide
CID 57342266
(s)-5-Hydroxy-3,4-dimethyl-5-pentylfuran-2(5h)-one
CID 155551640
3-[(5R)-5-hydroxyheptyl]-4-methyl-2H-furan-5-one
CID 190635
(6E,11R,14E,15aS)-11-hydroxy-3,6,14-trimethyl-10-methylidene-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
CID 10425917
7'-Hydroxyisoseiridin
CID 11775944
3-[(5S)-5-hydroxyheptyl]-4-methyl-2H-furan-5-one
CID 162850357

Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-6-hydroxyheptyl]-4-methyl-2H-furan-5-one?
The IUPAC name of 3-[(6S)-6-hydroxyheptyl]-4-methyl-2H-furan-5-one (CID 163069773) is 3-[(6S)-6-hydroxyheptyl]-4-methyl-2H-furan-5-one.
What is the SMILES notation for 3-[(6S)-6-hydroxyheptyl]-4-methyl-2H-furan-5-one?
The canonical SMILES for 3-[(6S)-6-hydroxyheptyl]-4-methyl-2H-furan-5-one is CC1=C(CCCCC[C@H](C)O)COC1=O.
What is the InChIKey of 3-[(6S)-6-hydroxyheptyl]-4-methyl-2H-furan-5-one?
The InChIKey is SPMSMOKNNWFXOX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20O3/c1-9(13)6-4-3-5-7-11-8-15-12(14)10(11)2/h9,13H,3-8H2,1-2H3/t9-/m0/s1.
What are the key properties of 3-[(6S)-6-hydroxyheptyl]-4-methyl-2H-furan-5-one?
3-[(6S)-6-hydroxyheptyl]-4-methyl-2H-furan-5-one has a molecular weight of 212.29 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S)-6-hydroxyheptyl]-4-methyl-2H-furan-5-one is sourced from PubChem (CID 163069773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).