3-[(4R,5S)-5-hexyl-2,2,5-trimethyl-1,3-dioxolan-4-yl]-5-hydroxy-5-propan-2-ylfuran-2-one

C19H32O5 — CID 10871536

IUPAC3-[(4R,5S)-5-hexyl-2,2,5-trimethyl-1,3-dioxolan-4-yl]-5-hydroxy-5-propan-2-ylfuran-2-one
SMILESCCCCCC[C@]1(C)OC(C)(C)O[C@@H]1C1=CC(O)(C(C)C)OC1=O
InChIInChI=1S/C19H32O5/c1-7-8-9-10-11-18(6)15(22-17(4,5)24-18)14-12-19(21,13(2)3)23-16(14)20/h12-13,15,21H,7-11H2,1-6H3/t15-,18+,19?/m1/s1
InChIKeyHOXPYSKEZRHPGJ-XSFKQQOJSA-N
MW340.46 g/mol
LogP3.69
Rot. Bonds7

About 3-[(4R,5S)-5-hexyl-2,2,5-trimethyl-1,3-dioxolan-4-yl]-5-hydroxy-5-propan-2-ylfuran-2-one

3-[(4R,5S)-5-hexyl-2,2,5-trimethyl-1,3-dioxolan-4-yl]-5-hydroxy-5-propan-2-ylfuran-2-one (PubChem CID 10871536) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is 3-[(4R,5S)-5-hexyl-2,2,5-trimethyl-1,3-dioxolan-4-yl]-5-hydroxy-5-propan-2-ylfuran-2-one.

Molecular Properties

Compound Name3-[(4R,5S)-5-hexyl-2,2,5-trimethyl-1,3-dioxolan-4-yl]-5-hydroxy-5-propan-2-ylfuran-2-one
PubChem CID10871536
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name3-[(4R,5S)-5-hexyl-2,2,5-trimethyl-1,3-dioxolan-4-yl]-5-hydroxy-5-propan-2-ylfuran-2-one
SMILESCCCCCC[C@]1(C)OC(C)(C)O[C@@H]1C1=CC(O)(C(C)C)OC1=O
InChIInChI=1S/C19H32O5/c1-7-8-9-10-11-18(6)15(22-17(4,5)24-18)14-12-19(21,13(2)3)23-16(14)20/h12-13,15,21H,7-11H2,1-6H3/t15-,18+,19?/m1/s1
InChIKeyHOXPYSKEZRHPGJ-XSFKQQOJSA-N
XLogP3.69
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(4R,5S)-5-hexyl-2,2,5-trimethyl-1,3-dioxolan-4-yl]-5-hydroxy-5-propan-2-ylfuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-4-pentyl-1,3-dioxetan-2-one
CID 142638506
(2R,3aS,6R,6aS)-2-hexyl-3a,6-dihydroxy-2-methyl-6-propan-2-yl-5,6a-dihydrofuro[2,3-c]pyrrole-3,4-dione
CID 163082273
5-hexyl-3,5-dimethylfuran-2-one
CID 11106283
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
2-heptyl-2,6-dimethyl-6-propan-2-ylmorpholine
CID 114497556
1-pentyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 19089413
azane;2,3-dimethyl-2-octadecyloxirane;hydrochloride
CID 175468906
6-octyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ol
CID 141330594
(2S)-2,5,7-trihydroxy-2-pentadecyl-3H-chromen-4-one
CID 162868592
(2S)-2-[(2R,3R,4R,5S)-5-hexyl-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 54261459
(3S)-3-methyl-3-pentyloxiran-2-one
CID 140973351
2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione
CID 129229049

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5S)-5-hexyl-2,2,5-trimethyl-1,3-dioxolan-4-yl]-5-hydroxy-5-propan-2-ylfuran-2-one?
The IUPAC name of 3-[(4R,5S)-5-hexyl-2,2,5-trimethyl-1,3-dioxolan-4-yl]-5-hydroxy-5-propan-2-ylfuran-2-one (CID 10871536) is 3-[(4R,5S)-5-hexyl-2,2,5-trimethyl-1,3-dioxolan-4-yl]-5-hydroxy-5-propan-2-ylfuran-2-one.
What is the SMILES notation for 3-[(4R,5S)-5-hexyl-2,2,5-trimethyl-1,3-dioxolan-4-yl]-5-hydroxy-5-propan-2-ylfuran-2-one?
The canonical SMILES for 3-[(4R,5S)-5-hexyl-2,2,5-trimethyl-1,3-dioxolan-4-yl]-5-hydroxy-5-propan-2-ylfuran-2-one is CCCCCC[C@]1(C)OC(C)(C)O[C@@H]1C1=CC(O)(C(C)C)OC1=O.
What is the InChIKey of 3-[(4R,5S)-5-hexyl-2,2,5-trimethyl-1,3-dioxolan-4-yl]-5-hydroxy-5-propan-2-ylfuran-2-one?
The InChIKey is HOXPYSKEZRHPGJ-XSFKQQOJSA-N. The full InChI is InChI=1S/C19H32O5/c1-7-8-9-10-11-18(6)15(22-17(4,5)24-18)14-12-19(21,13(2)3)23-16(14)20/h12-13,15,21H,7-11H2,1-6H3/t15-,18+,19?/m1/s1.
What are the key properties of 3-[(4R,5S)-5-hexyl-2,2,5-trimethyl-1,3-dioxolan-4-yl]-5-hydroxy-5-propan-2-ylfuran-2-one?
3-[(4R,5S)-5-hexyl-2,2,5-trimethyl-1,3-dioxolan-4-yl]-5-hydroxy-5-propan-2-ylfuran-2-one has a molecular weight of 340.46 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,5S)-5-hexyl-2,2,5-trimethyl-1,3-dioxolan-4-yl]-5-hydroxy-5-propan-2-ylfuran-2-one is sourced from PubChem (CID 10871536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).