1-[(2S,3R,5S)-5-(hydroxymethyl)-2-methyloxolan-3-yl]ethenyl [(2S)-oxolan-2-yl]methyl hydrogen phosphate

C13H23O7P — CID 146510113

IUPAC1-[(2S,3R,5S)-5-(hydroxymethyl)-2-methyloxolan-3-yl]ethenyl [(2S)-oxolan-2-yl]methyl hydrogen phosphate
SMILESC=C(OP(=O)(O)OC[C@@H]1CCCO1)[C@@H]1C[C@@H](CO)O[C@H]1C
InChIInChI=1S/C13H23O7P/c1-9-13(6-12(7-14)19-9)10(2)20-21(15,16)18-8-11-4-3-5-17-11/h9,11-14H,2-8H2,1H3,(H,15,16)/t9-,11-,12-,13+/m0/s1
InChIKeySXBKYKKKACMLKY-XYJRDEOASA-N
MW322.29 g/mol
LogP1.60
Rot. Bonds7

About 1-[(2S,3R,5S)-5-(hydroxymethyl)-2-methyloxolan-3-yl]ethenyl [(2S)-oxolan-2-yl]methyl hydrogen phosphate

1-[(2S,3R,5S)-5-(hydroxymethyl)-2-methyloxolan-3-yl]ethenyl [(2S)-oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 146510113) has the molecular formula C13H23O7P and a molecular weight of 322.29 g/mol. Its IUPAC name is 1-[(2S,3R,5S)-5-(hydroxymethyl)-2-methyloxolan-3-yl]ethenyl [(2S)-oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name1-[(2S,3R,5S)-5-(hydroxymethyl)-2-methyloxolan-3-yl]ethenyl [(2S)-oxolan-2-yl]methyl hydrogen phosphate
PubChem CID146510113
Molecular FormulaC13H23O7P
Molecular Weight322.29 g/mol
Exact Mass322.12
IUPAC Name1-[(2S,3R,5S)-5-(hydroxymethyl)-2-methyloxolan-3-yl]ethenyl [(2S)-oxolan-2-yl]methyl hydrogen phosphate
SMILESC=C(OP(=O)(O)OC[C@@H]1CCCO1)[C@@H]1C[C@@H](CO)O[C@H]1C
InChIInChI=1S/C13H23O7P/c1-9-13(6-12(7-14)19-9)10(2)20-21(15,16)18-8-11-4-3-5-17-11/h9,11-14H,2-8H2,1H3,(H,15,16)/t9-,11-,12-,13+/m0/s1
InChIKeySXBKYKKKACMLKY-XYJRDEOASA-N
XLogP1.60
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(cyclohexylamino) oxolan-2-ylmethyl hydrogen phosphate
CID 88776206
methanol;[(2S)-oxolan-2-yl]methanol
CID 144618761
methyl(oxolan-2-ylmethyl)phosphinic acid
CID 126657599
oxolan-2-ylmethanol;hydrochloride
CID 155166529
hydron;oxolan-2-ylmethanol
CID 174439667
carbonochloridic acid;oxolan-2-ylmethanol
CID 161118728
1-(oxolan-2-ylmethoxy)propan-2-one
CID 43798300
methyl 3-(oxolan-2-ylmethyl)but-3-enoate
CID 117268632
ethanol;oxolan-2-ylmethyl 2-methylprop-2-enoate
CID 67764408
calcium;hydride;oxolan-2-ylmethanol
CID 173198677
[38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
CID 132993939
[(2R)-oxolan-2-yl]methyl propanoate
CID 36691172

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,5S)-5-(hydroxymethyl)-2-methyloxolan-3-yl]ethenyl [(2S)-oxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of 1-[(2S,3R,5S)-5-(hydroxymethyl)-2-methyloxolan-3-yl]ethenyl [(2S)-oxolan-2-yl]methyl hydrogen phosphate (CID 146510113) is 1-[(2S,3R,5S)-5-(hydroxymethyl)-2-methyloxolan-3-yl]ethenyl [(2S)-oxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for 1-[(2S,3R,5S)-5-(hydroxymethyl)-2-methyloxolan-3-yl]ethenyl [(2S)-oxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for 1-[(2S,3R,5S)-5-(hydroxymethyl)-2-methyloxolan-3-yl]ethenyl [(2S)-oxolan-2-yl]methyl hydrogen phosphate is C=C(OP(=O)(O)OC[C@@H]1CCCO1)[C@@H]1C[C@@H](CO)O[C@H]1C.
What is the InChIKey of 1-[(2S,3R,5S)-5-(hydroxymethyl)-2-methyloxolan-3-yl]ethenyl [(2S)-oxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is SXBKYKKKACMLKY-XYJRDEOASA-N. The full InChI is InChI=1S/C13H23O7P/c1-9-13(6-12(7-14)19-9)10(2)20-21(15,16)18-8-11-4-3-5-17-11/h9,11-14H,2-8H2,1H3,(H,15,16)/t9-,11-,12-,13+/m0/s1.
What are the key properties of 1-[(2S,3R,5S)-5-(hydroxymethyl)-2-methyloxolan-3-yl]ethenyl [(2S)-oxolan-2-yl]methyl hydrogen phosphate?
1-[(2S,3R,5S)-5-(hydroxymethyl)-2-methyloxolan-3-yl]ethenyl [(2S)-oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 322.29 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,5S)-5-(hydroxymethyl)-2-methyloxolan-3-yl]ethenyl [(2S)-oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 146510113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).