[(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate

C21H40O6P- — CID 91936393

IUPAC[(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate
SMILESCCCCCCC/C=C/CCCCCCCC[C@H]1OC[C@@H](COP(=O)([O-])O)O1
InChIInChI=1S/C21H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-18-20(27-21)19-26-28(22,23)24/h8-9,20-21H,2-7,10-19H2,1H3,(H2,22,23,24)/p-1/b9-8+/t20-,21-/m0/s1
InChIKeyVOGLVEXYHHYNNM-DRJJXNLZSA-M
MW419.52 g/mol
LogP5.24
Rot. Bonds18

About [(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate

[(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate (PubChem CID 91936393) has the molecular formula C21H40O6P- and a molecular weight of 419.52 g/mol. Its IUPAC name is [(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate
PubChem CID91936393
Molecular FormulaC21H40O6P-
Molecular Weight419.52 g/mol
Exact Mass419.26
IUPAC Name[(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate
SMILESCCCCCCC/C=C/CCCCCCCC[C@H]1OC[C@@H](COP(=O)([O-])O)O1
InChIInChI=1S/C21H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-18-20(27-21)19-26-28(22,23)24/h8-9,20-21H,2-7,10-19H2,1H3,(H2,22,23,24)/p-1/b9-8+/t20-,21-/m0/s1
InChIKeyVOGLVEXYHHYNNM-DRJJXNLZSA-M
XLogP5.24
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate
CID 58758375
[(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methoxy-hydroxy-oxido-sulfanylidene-λ5-phosphane
CID 91936388
[(2R,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxy-dihydroxy-sulfanylidene-λ5-phosphane
CID 58758371
[(2S,4R)-2-[(E)-pentadec-8-enyl]-1,3-dioxolan-4-yl]methanol
CID 125479888
2-octadec-9-enyloxirane;phosphoric acid
CID 173288867
2-nonadec-10-enyloxirane
CID 54194145
(2-pentadecyl-1,3-dioxolan-4-yl)methoxymethanol
CID 123535578
magnesium bis([(2R)-2,3-di(tetradecanoyloxy)propyl] (2-pentadecyl-1,3-dioxolan-4-yl)methyl phosphate)
CID 162785565
(2-heptadecyl-1,3-dioxolan-4-yl)methyl 2-(2-oxo-1,3-thiazol-3-yl)ethyl hydrogen phosphate
CID 57030554
[(2R)-3-[hydroxy-[(2-pentyl-1,3-dioxolan-4-yl)methoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 150505870
2-(pentadec-2-enoxymethyl)oxirane
CID 175115833
methyl 2-[[(2S)-2-heptyl-1,3-dioxolan-4-yl]methoxy]acetate
CID 171064920

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate?
The IUPAC name of [(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate (CID 91936393) is [(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate?
The canonical SMILES for [(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate is CCCCCCC/C=C/CCCCCCCC[C@H]1OC[C@@H](COP(=O)([O-])O)O1.
What is the InChIKey of [(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate?
The InChIKey is VOGLVEXYHHYNNM-DRJJXNLZSA-M. The full InChI is InChI=1S/C21H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-18-20(27-21)19-26-28(22,23)24/h8-9,20-21H,2-7,10-19H2,1H3,(H2,22,23,24)/p-1/b9-8+/t20-,21-/m0/s1.
What are the key properties of [(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate?
[(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate has a molecular weight of 419.52 g/mol, XLogP of 5.24, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate is sourced from PubChem (CID 91936393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).