(5S)-5-hydroxy-5-[2-[(2R,8R)-8-pentyloxocan-2-yl]acetyl]oxolan-2-one

C18H30O5 — CID 162927997

IUPAC(5S)-5-hydroxy-5-[2-[(2R,8R)-8-pentyloxocan-2-yl]acetyl]oxolan-2-one
SMILESCCCCC[C@@H]1CCCCC[C@H](CC(=O)[C@]2(O)CCC(=O)O2)O1
InChIInChI=1S/C18H30O5/c1-2-3-5-8-14-9-6-4-7-10-15(22-14)13-16(19)18(21)12-11-17(20)23-18/h14-15,21H,2-13H2,1H3/t14-,15-,18+/m1/s1
InChIKeyXGFGONPCXDNIMO-RKVPGOIHSA-N
MW326.43 g/mol
LogP3.27
Rot. Bonds7

About (5S)-5-hydroxy-5-[2-[(2R,8R)-8-pentyloxocan-2-yl]acetyl]oxolan-2-one

(5S)-5-hydroxy-5-[2-[(2R,8R)-8-pentyloxocan-2-yl]acetyl]oxolan-2-one (PubChem CID 162927997) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is (5S)-5-hydroxy-5-[2-[(2R,8R)-8-pentyloxocan-2-yl]acetyl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-hydroxy-5-[2-[(2R,8R)-8-pentyloxocan-2-yl]acetyl]oxolan-2-one
PubChem CID162927997
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name(5S)-5-hydroxy-5-[2-[(2R,8R)-8-pentyloxocan-2-yl]acetyl]oxolan-2-one
SMILESCCCCC[C@@H]1CCCCC[C@H](CC(=O)[C@]2(O)CCC(=O)O2)O1
InChIInChI=1S/C18H30O5/c1-2-3-5-8-14-9-6-4-7-10-15(22-14)13-16(19)18(21)12-11-17(20)23-18/h14-15,21H,2-13H2,1H3/t14-,15-,18+/m1/s1
InChIKeyXGFGONPCXDNIMO-RKVPGOIHSA-N
XLogP3.27
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-5-hydroxy-5-[2-[(2R,8R)-8-pentyloxocan-2-yl]acetyl]oxolan-2-one with MolForge

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Related Compounds

1-cyclohexyl-2-[(2R,6R)-6-hexyloxan-2-yl]ethanone
CID 101197924
(1R,6R,12R)-1-hydroxy-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione
CID 11727136
8-octyloxocan-2-one
CID 90108064
2-(5-decyloxolan-2-yl)acetic acid
CID 14377096
6-icosyloxan-2-one
CID 100966702
(2S,5R)-2,5-di(pentadecyl)oxolane
CID 71352690
2-[(2S,6S)-6-hexyloxan-2-yl]cyclohexan-1-one
CID 102185075
methyl 4-(6-heptadecyloxan-2-yl)butanoate
CID 543638
[(1S,15R,17S,19R,20R,21R)-21-acetyloxy-19-(hydroxymethyl)-3-oxo-15-pentyl-2,16,18-trioxabicyclo[15.4.0]henicosan-20-yl] acetate
CID 162856893
ethyl (2S)-2-hydroxy-5-oxooxolane-2-carboxylate
CID 163095762
2-pentyl-1-oxaspiro[4.5]decan-4-one
CID 85132434
9-hydroxy-7,11-dioxo-2,5-dipentyl-1,6-dioxacycloundecane-9-carboxylic acid
CID 175101146

Frequently Asked Questions

What is the IUPAC name of (5S)-5-hydroxy-5-[2-[(2R,8R)-8-pentyloxocan-2-yl]acetyl]oxolan-2-one?
The IUPAC name of (5S)-5-hydroxy-5-[2-[(2R,8R)-8-pentyloxocan-2-yl]acetyl]oxolan-2-one (CID 162927997) is (5S)-5-hydroxy-5-[2-[(2R,8R)-8-pentyloxocan-2-yl]acetyl]oxolan-2-one.
What is the SMILES notation for (5S)-5-hydroxy-5-[2-[(2R,8R)-8-pentyloxocan-2-yl]acetyl]oxolan-2-one?
The canonical SMILES for (5S)-5-hydroxy-5-[2-[(2R,8R)-8-pentyloxocan-2-yl]acetyl]oxolan-2-one is CCCCC[C@@H]1CCCCC[C@H](CC(=O)[C@]2(O)CCC(=O)O2)O1.
What is the InChIKey of (5S)-5-hydroxy-5-[2-[(2R,8R)-8-pentyloxocan-2-yl]acetyl]oxolan-2-one?
The InChIKey is XGFGONPCXDNIMO-RKVPGOIHSA-N. The full InChI is InChI=1S/C18H30O5/c1-2-3-5-8-14-9-6-4-7-10-15(22-14)13-16(19)18(21)12-11-17(20)23-18/h14-15,21H,2-13H2,1H3/t14-,15-,18+/m1/s1.
What are the key properties of (5S)-5-hydroxy-5-[2-[(2R,8R)-8-pentyloxocan-2-yl]acetyl]oxolan-2-one?
(5S)-5-hydroxy-5-[2-[(2R,8R)-8-pentyloxocan-2-yl]acetyl]oxolan-2-one has a molecular weight of 326.43 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxy-5-[2-[(2R,8R)-8-pentyloxocan-2-yl]acetyl]oxolan-2-one is sourced from PubChem (CID 162927997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).