[5-[(1S,2S)-1-hydroxy-2-methyl-3-oxooctyl]furan-2-yl]methyl acetate

C16H24O5 — CID 11483328

IUPAC[5-[(1S,2S)-1-hydroxy-2-methyl-3-oxooctyl]furan-2-yl]methyl acetate
SMILESCCCCCC(=O)[C@@H](C)[C@H](O)c1ccc(COC(C)=O)o1
InChIInChI=1S/C16H24O5/c1-4-5-6-7-14(18)11(2)16(19)15-9-8-13(21-15)10-20-12(3)17/h8-9,11,16,19H,4-7,10H2,1-3H3/t11-,16+/m1/s1
InChIKeyWJFZQYMDNWCHIW-BZNIZROVSA-N
MW296.36 g/mol
LogP3.16
Rot. Bonds9

About [5-[(1S,2S)-1-hydroxy-2-methyl-3-oxooctyl]furan-2-yl]methyl acetate

[5-[(1S,2S)-1-hydroxy-2-methyl-3-oxooctyl]furan-2-yl]methyl acetate (PubChem CID 11483328) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is [5-[(1S,2S)-1-hydroxy-2-methyl-3-oxooctyl]furan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[(1S,2S)-1-hydroxy-2-methyl-3-oxooctyl]furan-2-yl]methyl acetate
PubChem CID11483328
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name[5-[(1S,2S)-1-hydroxy-2-methyl-3-oxooctyl]furan-2-yl]methyl acetate
SMILESCCCCCC(=O)[C@@H](C)[C@H](O)c1ccc(COC(C)=O)o1
InChIInChI=1S/C16H24O5/c1-4-5-6-7-14(18)11(2)16(19)15-9-8-13(21-15)10-20-12(3)17/h8-9,11,16,19H,4-7,10H2,1-3H3/t11-,16+/m1/s1
InChIKeyWJFZQYMDNWCHIW-BZNIZROVSA-N
XLogP3.16
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-1-hydroxy-2-methyl-1-phenylnonan-3-one
CID 102384202
2-amino-3-methyldodecan-4-one
CID 116612115
(3S)-2,3-dimethylnonadecan-4-one
CID 174010260
1-[5-(1,2-dihydroxypropyl)furan-2-yl]pentan-1-one
CID 156581593
15-amino-16-methyltriacontane-14,17-dione
CID 175604628
2-hydroxy-3-phenylmethoxyhenicosan-4-one
CID 67839705
benzyl acetate;dodecane
CID 138609592
ethyl acetate;(hexane)
CID 173056685
ethyl acetate;pentadecakis(hexane)
CID 173347874
ethyl acetate;decakis(hexane)
CID 173035239
diethyl 2-hexanoylpropanedioate
CID 11065103
2-trimethylsilyloctan-3-one
CID 13048487

Frequently Asked Questions

What is the IUPAC name of [5-[(1S,2S)-1-hydroxy-2-methyl-3-oxooctyl]furan-2-yl]methyl acetate?
The IUPAC name of [5-[(1S,2S)-1-hydroxy-2-methyl-3-oxooctyl]furan-2-yl]methyl acetate (CID 11483328) is [5-[(1S,2S)-1-hydroxy-2-methyl-3-oxooctyl]furan-2-yl]methyl acetate.
What is the SMILES notation for [5-[(1S,2S)-1-hydroxy-2-methyl-3-oxooctyl]furan-2-yl]methyl acetate?
The canonical SMILES for [5-[(1S,2S)-1-hydroxy-2-methyl-3-oxooctyl]furan-2-yl]methyl acetate is CCCCCC(=O)[C@@H](C)[C@H](O)c1ccc(COC(C)=O)o1.
What is the InChIKey of [5-[(1S,2S)-1-hydroxy-2-methyl-3-oxooctyl]furan-2-yl]methyl acetate?
The InChIKey is WJFZQYMDNWCHIW-BZNIZROVSA-N. The full InChI is InChI=1S/C16H24O5/c1-4-5-6-7-14(18)11(2)16(19)15-9-8-13(21-15)10-20-12(3)17/h8-9,11,16,19H,4-7,10H2,1-3H3/t11-,16+/m1/s1.
What are the key properties of [5-[(1S,2S)-1-hydroxy-2-methyl-3-oxooctyl]furan-2-yl]methyl acetate?
[5-[(1S,2S)-1-hydroxy-2-methyl-3-oxooctyl]furan-2-yl]methyl acetate has a molecular weight of 296.36 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1S,2S)-1-hydroxy-2-methyl-3-oxooctyl]furan-2-yl]methyl acetate is sourced from PubChem (CID 11483328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).