[(2S)-1,2-dihydroxy-4,12-dioxododecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate

C17H34NO8P — CID 87789705

IUPAC[(2S)-1,2-dihydroxy-4,12-dioxododecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OC(C(=O)CCCCCCCC=O)[C@@H](O)CO
InChIInChI=1S/C17H34NO8P/c1-18(2,3)11-13-25-27(23,24)26-17(16(22)14-20)15(21)10-8-6-4-5-7-9-12-19/h12,16-17,20,22H,4-11,13-14H2,1-3H3/t16-,17?/m0/s1
InChIKeyFDZDKVWWLGOYBA-BHWOMJMDSA-N
MW411.43 g/mol
LogP0.41
Rot. Bonds17

About [(2S)-1,2-dihydroxy-4,12-dioxododecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-1,2-dihydroxy-4,12-dioxododecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 87789705) has the molecular formula C17H34NO8P and a molecular weight of 411.43 g/mol. Its IUPAC name is [(2S)-1,2-dihydroxy-4,12-dioxododecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S)-1,2-dihydroxy-4,12-dioxododecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID87789705
Molecular FormulaC17H34NO8P
Molecular Weight411.43 g/mol
Exact Mass411.20
IUPAC Name[(2S)-1,2-dihydroxy-4,12-dioxododecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OC(C(=O)CCCCCCCC=O)[C@@H](O)CO
InChIInChI=1S/C17H34NO8P/c1-18(2,3)11-13-25-27(23,24)26-17(16(22)14-20)15(21)10-8-6-4-5-7-9-12-19/h12,16-17,20,22H,4-11,13-14H2,1-3H3/t16-,17?/m0/s1
InChIKeyFDZDKVWWLGOYBA-BHWOMJMDSA-N
XLogP0.41
TPSA133.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1,2-dihydroxy-4-oxotetracos-5-en-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 118663527
[(2R)-2,3-dihydroxypropyl] [3,11-dioxo-1-(trimethylazaniumyl)undecan-2-yl] phosphate
CID 172861182
[(2S)-2-hydroperoxy-1-hydroxy-4-oxoicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87379410
[(2S)-2-hydroperoxy-1-hydroxy-4-oxononacosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88540289
[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 71777232
[(2S)-2,3-dihydroxy-4-oxotridecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88503852
[(2S)-2-(16-fluorohexadecanoyloxy)-1-hydroxy-4-oxononadecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87456559
[3-hydroxy-2-(octadecanoylamino)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 59982936
sodium [3-hexadecanoyloxy-2-(9-oxononanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 59423080
[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 89157470
[(21Z,24Z,27Z,30Z)-16-oxohexatriaconta-21,24,27,30-tetraen-17-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88547292
[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779461

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,2-dihydroxy-4,12-dioxododecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S)-1,2-dihydroxy-4,12-dioxododecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate (CID 87789705) is [(2S)-1,2-dihydroxy-4,12-dioxododecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S)-1,2-dihydroxy-4,12-dioxododecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S)-1,2-dihydroxy-4,12-dioxododecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OC(C(=O)CCCCCCCC=O)[C@@H](O)CO.
What is the InChIKey of [(2S)-1,2-dihydroxy-4,12-dioxododecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is FDZDKVWWLGOYBA-BHWOMJMDSA-N. The full InChI is InChI=1S/C17H34NO8P/c1-18(2,3)11-13-25-27(23,24)26-17(16(22)14-20)15(21)10-8-6-4-5-7-9-12-19/h12,16-17,20,22H,4-11,13-14H2,1-3H3/t16-,17?/m0/s1.
What are the key properties of [(2S)-1,2-dihydroxy-4,12-dioxododecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S)-1,2-dihydroxy-4,12-dioxododecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 411.43 g/mol, XLogP of 0.41, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,2-dihydroxy-4,12-dioxododecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 87789705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).