(5S)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-one

C25H46O5 — CID 139039708

IUPAC(5S)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-one
SMILESCCCCCCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H]([C@@H]2CCC(=O)O2)O1
InChIInChI=1S/C25H46O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28-20-27-2)22-16-17-23(29-22)24-18-19-25(26)30-24/h21-24H,3-20H2,1-2H3/t21-,22+,23+,24-/m0/s1
InChIKeyXNPLTDZXDYKATG-KEZOAJOQSA-N
MW426.64 g/mol
LogP6.32
Rot. Bonds18

About (5S)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-one

(5S)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-one (PubChem CID 139039708) has the molecular formula C25H46O5 and a molecular weight of 426.64 g/mol. Its IUPAC name is (5S)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-one
PubChem CID139039708
Molecular FormulaC25H46O5
Molecular Weight426.64 g/mol
Exact Mass426.33
IUPAC Name(5S)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-one
SMILESCCCCCCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H]([C@@H]2CCC(=O)O2)O1
InChIInChI=1S/C25H46O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28-20-27-2)22-16-17-23(29-22)24-18-19-25(26)30-24/h21-24H,3-20H2,1-2H3/t21-,22+,23+,24-/m0/s1
InChIKeyXNPLTDZXDYKATG-KEZOAJOQSA-N
XLogP6.32
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (5S)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-one with MolForge

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Related Compounds

(5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-one
CID 11062821
5-(5-Oxooxolan-2-yl)oxolan-2-one
CID 13700970
ethyl 3-[(4R,5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 15596056
(5R)-5-butyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 10868459
(5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 10935035
(5R)-5-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]oxolan-2-one
CID 10991858
(5R)-5-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]oxolan-2-one
CID 11024658
(5R,6S)-6-acetyloxy-5-(methoxymethoxy)hexadecanoic acid
CID 16007000
(5S)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 21633354
1,4,7,11-Tetraoxadispiro[4.0.46.45]tetradecan-8-one
CID 23584582
[(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate
CID 100973043
1,4,7,11-Tetraoxadispiro[4.0.46.55]pentadecan-8-one
CID 101431456

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-one?
The IUPAC name of (5S)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-one (CID 139039708) is (5S)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-one.
What is the SMILES notation for (5S)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-one?
The canonical SMILES for (5S)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-one is CCCCCCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H]([C@@H]2CCC(=O)O2)O1.
What is the InChIKey of (5S)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-one?
The InChIKey is XNPLTDZXDYKATG-KEZOAJOQSA-N. The full InChI is InChI=1S/C25H46O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28-20-27-2)22-16-17-23(29-22)24-18-19-25(26)30-24/h21-24H,3-20H2,1-2H3/t21-,22+,23+,24-/m0/s1.
What are the key properties of (5S)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-one?
(5S)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-one has a molecular weight of 426.64 g/mol, XLogP of 6.32, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-one is sourced from PubChem (CID 139039708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).