(3S,4R)-5-amino-3-methyl-2-(octoxymethyl)oxan-4-ol;N-methylacetamide;hydrate

C18H40N2O5 — CID 158114005

IUPAC(3S,4R)-5-amino-3-methyl-2-(octoxymethyl)oxan-4-ol;N-methylacetamide;hydrate
SMILESCCCCCCCCOCC1OCC(N)[C@H](O)[C@@H]1C.CNC(C)=O.O
InChIInChI=1S/C15H31NO3.C3H7NO.H2O/c1-3-4-5-6-7-8-9-18-11-14-12(2)15(17)13(16)10-19-14;1-3(5)4-2;/h12-15,17H,3-11,16H2,1-2H3;1-2H3,(H,4,5);1H2/t12-,13?,14?,15-;;/m1../s1
InChIKeyBPFFGVAZGQSXKO-YSNZFERFSA-N
MW364.53 g/mol
LogP1.01
Rot. Bonds9

About (3S,4R)-5-amino-3-methyl-2-(octoxymethyl)oxan-4-ol;N-methylacetamide;hydrate

(3S,4R)-5-amino-3-methyl-2-(octoxymethyl)oxan-4-ol;N-methylacetamide;hydrate (PubChem CID 158114005) has the molecular formula C18H40N2O5 and a molecular weight of 364.53 g/mol. Its IUPAC name is (3S,4R)-5-amino-3-methyl-2-(octoxymethyl)oxan-4-ol;N-methylacetamide;hydrate.

Molecular Properties

Compound Name(3S,4R)-5-amino-3-methyl-2-(octoxymethyl)oxan-4-ol;N-methylacetamide;hydrate
PubChem CID158114005
Molecular FormulaC18H40N2O5
Molecular Weight364.53 g/mol
Exact Mass364.29
IUPAC Name(3S,4R)-5-amino-3-methyl-2-(octoxymethyl)oxan-4-ol;N-methylacetamide;hydrate
SMILESCCCCCCCCOCC1OCC(N)[C@H](O)[C@@H]1C.CNC(C)=O.O
InChIInChI=1S/C15H31NO3.C3H7NO.H2O/c1-3-4-5-6-7-8-9-18-11-14-12(2)15(17)13(16)10-19-14;1-3(5)4-2;/h12-15,17H,3-11,16H2,1-2H3;1-2H3,(H,4,5);1H2/t12-,13?,14?,15-;;/m1../s1
InChIKeyBPFFGVAZGQSXKO-YSNZFERFSA-N
XLogP1.01
TPSA125.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S)-4-amino-2-(nonoxymethyl)oxolan-3-ol
CID 132525337
(2S,3R)-2-(butoxymethyl)oxetan-3-amine
CID 90365743
2-(heptoxymethyl)-4-methoxy-5-methyloxan-3-ol
CID 19699711
4-amino-2-tetradecyloxolan-3-ol
CID 20764167
2-ethyl-3-(hexoxymethyl)oxetane
CID 141321228
(2S,3R,4S,5R,6R)-6-(heptoxymethyl)oxane-2,3,4,5-tetrol
CID 102096103
2-(hexoxymethyl)oxirane;2-(pentoxymethyl)oxirane
CID 159895637
2-(tricosoxymethyl)oxirane
CID 57227005
2-(decoxymethyl)oxirane;2-(nonoxymethyl)oxirane;2-(octoxymethyl)oxirane
CID 71311396
2-(octoxymethyl)oxirane;2-(tetradecoxymethyl)oxirane
CID 174518537
(2S)-2-(octoxymethyl)oxirane
CID 87274801
2-methyloxirane;1-octadecoxyoctadecane
CID 88807513

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-5-amino-3-methyl-2-(octoxymethyl)oxan-4-ol;N-methylacetamide;hydrate?
The IUPAC name of (3S,4R)-5-amino-3-methyl-2-(octoxymethyl)oxan-4-ol;N-methylacetamide;hydrate (CID 158114005) is (3S,4R)-5-amino-3-methyl-2-(octoxymethyl)oxan-4-ol;N-methylacetamide;hydrate.
What is the SMILES notation for (3S,4R)-5-amino-3-methyl-2-(octoxymethyl)oxan-4-ol;N-methylacetamide;hydrate?
The canonical SMILES for (3S,4R)-5-amino-3-methyl-2-(octoxymethyl)oxan-4-ol;N-methylacetamide;hydrate is CCCCCCCCOCC1OCC(N)[C@H](O)[C@@H]1C.CNC(C)=O.O.
What is the InChIKey of (3S,4R)-5-amino-3-methyl-2-(octoxymethyl)oxan-4-ol;N-methylacetamide;hydrate?
The InChIKey is BPFFGVAZGQSXKO-YSNZFERFSA-N. The full InChI is InChI=1S/C15H31NO3.C3H7NO.H2O/c1-3-4-5-6-7-8-9-18-11-14-12(2)15(17)13(16)10-19-14;1-3(5)4-2;/h12-15,17H,3-11,16H2,1-2H3;1-2H3,(H,4,5);1H2/t12-,13?,14?,15-;;/m1../s1.
What are the key properties of (3S,4R)-5-amino-3-methyl-2-(octoxymethyl)oxan-4-ol;N-methylacetamide;hydrate?
(3S,4R)-5-amino-3-methyl-2-(octoxymethyl)oxan-4-ol;N-methylacetamide;hydrate has a molecular weight of 364.53 g/mol, XLogP of 1.01, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-5-amino-3-methyl-2-(octoxymethyl)oxan-4-ol;N-methylacetamide;hydrate is sourced from PubChem (CID 158114005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).