(2S,5S)-5-(methoxymethoxy)-1-[(2S)-oxiran-2-yl]nonadecan-2-ol

C23H46O4 — CID 71567433

IUPAC(2S,5S)-5-(methoxymethoxy)-1-[(2S)-oxiran-2-yl]nonadecan-2-ol
SMILESCCCCCCCCCCCCCC[C@@H](CC[C@H](O)C[C@H]1CO1)OCOC
InChIInChI=1S/C23H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22(27-20-25-2)17-16-21(24)18-23-19-26-23/h21-24H,3-20H2,1-2H3/t21-,22-,23-/m0/s1
InChIKeyYJXAORZFAAMCBK-VABKMULXSA-N
MW386.62 g/mol
LogP6.00
Rot. Bonds21

About (2S,5S)-5-(methoxymethoxy)-1-[(2S)-oxiran-2-yl]nonadecan-2-ol

(2S,5S)-5-(methoxymethoxy)-1-[(2S)-oxiran-2-yl]nonadecan-2-ol (PubChem CID 71567433) has the molecular formula C23H46O4 and a molecular weight of 386.62 g/mol. Its IUPAC name is (2S,5S)-5-(methoxymethoxy)-1-[(2S)-oxiran-2-yl]nonadecan-2-ol.

Molecular Properties

Compound Name(2S,5S)-5-(methoxymethoxy)-1-[(2S)-oxiran-2-yl]nonadecan-2-ol
PubChem CID71567433
Molecular FormulaC23H46O4
Molecular Weight386.62 g/mol
Exact Mass386.34
IUPAC Name(2S,5S)-5-(methoxymethoxy)-1-[(2S)-oxiran-2-yl]nonadecan-2-ol
SMILESCCCCCCCCCCCCCC[C@@H](CC[C@H](O)C[C@H]1CO1)OCOC
InChIInChI=1S/C23H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22(27-20-25-2)17-16-21(24)18-23-19-26-23/h21-24H,3-20H2,1-2H3/t21-,22-,23-/m0/s1
InChIKeyYJXAORZFAAMCBK-VABKMULXSA-N
XLogP6.00
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(2R)-oxiran-2-yl]heptan-2-ol
CID 129387071
(2S)-2-[2-[(2S)-2-(methoxymethoxy)undecoxy]ethoxymethyl]oxirane
CID 177425326
(5S)-5-(methoxymethoxy)hexadecan-1-ol
CID 134973522
2-(icosan-9-yloxymethyl)oxirane
CID 19926010
2-(tetradecan-4-yloxymethyl)oxirane
CID 172858851
2-(2,3-dimethyltridecyl)oxirane
CID 56626269
(4R)-4-(methoxymethoxy)undec-1-ene
CID 102130866
(4S,6R)-4-[(3S)-3-(methoxymethoxy)heptadecyl]-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane
CID 71567435
4-(methoxymethoxy)non-1-ene
CID 14592865
ethyl (4S)-4-(methoxymethoxy)octadecanoate
CID 71567301
2-[(4R)-4-(methoxymethoxy)octadec-9-ynoxy]oxane
CID 102157587
2-(2-ethylhexadecyl)oxirane
CID 174869726

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-(methoxymethoxy)-1-[(2S)-oxiran-2-yl]nonadecan-2-ol?
The IUPAC name of (2S,5S)-5-(methoxymethoxy)-1-[(2S)-oxiran-2-yl]nonadecan-2-ol (CID 71567433) is (2S,5S)-5-(methoxymethoxy)-1-[(2S)-oxiran-2-yl]nonadecan-2-ol.
What is the SMILES notation for (2S,5S)-5-(methoxymethoxy)-1-[(2S)-oxiran-2-yl]nonadecan-2-ol?
The canonical SMILES for (2S,5S)-5-(methoxymethoxy)-1-[(2S)-oxiran-2-yl]nonadecan-2-ol is CCCCCCCCCCCCCC[C@@H](CC[C@H](O)C[C@H]1CO1)OCOC.
What is the InChIKey of (2S,5S)-5-(methoxymethoxy)-1-[(2S)-oxiran-2-yl]nonadecan-2-ol?
The InChIKey is YJXAORZFAAMCBK-VABKMULXSA-N. The full InChI is InChI=1S/C23H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22(27-20-25-2)17-16-21(24)18-23-19-26-23/h21-24H,3-20H2,1-2H3/t21-,22-,23-/m0/s1.
What are the key properties of (2S,5S)-5-(methoxymethoxy)-1-[(2S)-oxiran-2-yl]nonadecan-2-ol?
(2S,5S)-5-(methoxymethoxy)-1-[(2S)-oxiran-2-yl]nonadecan-2-ol has a molecular weight of 386.62 g/mol, XLogP of 6.00, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-(methoxymethoxy)-1-[(2S)-oxiran-2-yl]nonadecan-2-ol is sourced from PubChem (CID 71567433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).