(5S)-5-[(1R)-1-hydroxypropyl]-3,4,5-trimethylfuran-2-one

C10H16O3 — CID 59088147

IUPAC(5S)-5-[(1R)-1-hydroxypropyl]-3,4,5-trimethylfuran-2-one
SMILESCC[C@@H](O)[C@@]1(C)OC(=O)C(C)=C1C
InChIInChI=1S/C10H16O3/c1-5-8(11)10(4)7(3)6(2)9(12)13-10/h8,11H,5H2,1-4H3/t8-,10+/m1/s1
InChIKeyBCKZXWOMOPMPMT-SCZZXKLOSA-N
MW184.23 g/mol
LogP1.41
Rot. Bonds2

About (5S)-5-[(1R)-1-hydroxypropyl]-3,4,5-trimethylfuran-2-one

(5S)-5-[(1R)-1-hydroxypropyl]-3,4,5-trimethylfuran-2-one (PubChem CID 59088147) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (5S)-5-[(1R)-1-hydroxypropyl]-3,4,5-trimethylfuran-2-one.

Molecular Properties

Compound Name(5S)-5-[(1R)-1-hydroxypropyl]-3,4,5-trimethylfuran-2-one
PubChem CID59088147
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(5S)-5-[(1R)-1-hydroxypropyl]-3,4,5-trimethylfuran-2-one
SMILESCC[C@@H](O)[C@@]1(C)OC(=O)C(C)=C1C
InChIInChI=1S/C10H16O3/c1-5-8(11)10(4)7(3)6(2)9(12)13-10/h8,11H,5H2,1-4H3/t8-,10+/m1/s1
InChIKeyBCKZXWOMOPMPMT-SCZZXKLOSA-N
XLogP1.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1-hydroxypropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one
CID 12641485
3,4,5,5,6,6-hexamethylpyran-2-one
CID 58307846
(5R)-3,4,5-trimethyl-5-pentylfuran-2-one
CID 102465810
(5S)-4-hydroxy-5-[(1S,2E,4E)-1-hydroxyhexa-2,4-dienyl]-3,5-dimethylfuran-2-one
CID 134552070
1-(2,3,3-trimethylcyclopropen-1-yl)propan-1-ol
CID 11469120
2,2,5,6-tetramethyl-1,3-dioxin-4-one
CID 537695
(1S)-1-[(2R)-2-methyloxiran-2-yl]propan-1-ol
CID 10909544
2-hydroxy-2-(1-hydroxypentyl)-1,3-dioxolane-4,5-dione
CID 156716160
2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one
CID 145005091
6-[(2R)-2-hydroxy-2-phenylethyl]-2,2,5-trimethyl-1,3-dioxin-4-one
CID 101353722
(5R)-5-(hydroxymethyl)-4-methoxy-3,5-dimethylfuran-2-one
CID 101253393
(1S,2R,5S,6S)-1-[(1S)-1-hydroxypropyl]-5-methyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one
CID 10489990

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1R)-1-hydroxypropyl]-3,4,5-trimethylfuran-2-one?
The IUPAC name of (5S)-5-[(1R)-1-hydroxypropyl]-3,4,5-trimethylfuran-2-one (CID 59088147) is (5S)-5-[(1R)-1-hydroxypropyl]-3,4,5-trimethylfuran-2-one.
What is the SMILES notation for (5S)-5-[(1R)-1-hydroxypropyl]-3,4,5-trimethylfuran-2-one?
The canonical SMILES for (5S)-5-[(1R)-1-hydroxypropyl]-3,4,5-trimethylfuran-2-one is CC[C@@H](O)[C@@]1(C)OC(=O)C(C)=C1C.
What is the InChIKey of (5S)-5-[(1R)-1-hydroxypropyl]-3,4,5-trimethylfuran-2-one?
The InChIKey is BCKZXWOMOPMPMT-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-8(11)10(4)7(3)6(2)9(12)13-10/h8,11H,5H2,1-4H3/t8-,10+/m1/s1.
What are the key properties of (5S)-5-[(1R)-1-hydroxypropyl]-3,4,5-trimethylfuran-2-one?
(5S)-5-[(1R)-1-hydroxypropyl]-3,4,5-trimethylfuran-2-one has a molecular weight of 184.23 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1R)-1-hydroxypropyl]-3,4,5-trimethylfuran-2-one is sourced from PubChem (CID 59088147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).