[(E)-2-[(2R,4R,5S)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxy-5-methyloxolan-2-yl]ethenyl]phosphonic acid

C9H18O9P2 — CID 157126814

IUPAC[(E)-2-[(2R,4R,5S)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxy-5-methyloxolan-2-yl]ethenyl]phosphonic acid
SMILESCO[C@H]1C(OP(=O)(O)OC)[C@@H](/C=C/P(=O)(O)O)O[C@H]1C
InChIInChI=1S/C9H18O9P2/c1-6-8(15-2)9(18-20(13,14)16-3)7(17-6)4-5-19(10,11)12/h4-9H,1-3H3,(H,13,14)(H2,10,11,12)/b5-4+/t6-,7+,8+,9?/m0/s1
InChIKeyOEHWZOJGOAMVQY-MICZGCFASA-N
MW332.18 g/mol
LogP0.61
Rot. Bonds6

About [(E)-2-[(2R,4R,5S)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxy-5-methyloxolan-2-yl]ethenyl]phosphonic acid

[(E)-2-[(2R,4R,5S)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxy-5-methyloxolan-2-yl]ethenyl]phosphonic acid (PubChem CID 157126814) has the molecular formula C9H18O9P2 and a molecular weight of 332.18 g/mol. Its IUPAC name is [(E)-2-[(2R,4R,5S)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxy-5-methyloxolan-2-yl]ethenyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-2-[(2R,4R,5S)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxy-5-methyloxolan-2-yl]ethenyl]phosphonic acid
PubChem CID157126814
Molecular FormulaC9H18O9P2
Molecular Weight332.18 g/mol
Exact Mass332.04
IUPAC Name[(E)-2-[(2R,4R,5S)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxy-5-methyloxolan-2-yl]ethenyl]phosphonic acid
SMILESCO[C@H]1C(OP(=O)(O)OC)[C@@H](/C=C/P(=O)(O)O)O[C@H]1C
InChIInChI=1S/C9H18O9P2/c1-6-8(15-2)9(18-20(13,14)16-3)7(17-6)4-5-19(10,11)12/h4-9H,1-3H3,(H,13,14)(H2,10,11,12)/b5-4+/t6-,7+,8+,9?/m0/s1
InChIKeyOEHWZOJGOAMVQY-MICZGCFASA-N
XLogP0.61
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 153295562
CID 153295562
[(E)-2-[(2R,4R)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]phosphonic acid
CID 147828707
[(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yl)phosphoryl]oxy-4-methoxyoxolan-2-yl]ethenyl]phosphonic acid
CID 118933232
CID 174148101
CID 174148101
(3S)-3,4,5-trimethoxy-2,6-dimethyloxane
CID 129044476
[(E)-2-[3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]ethenyl]phosphonic acid
CID 146367072
hydroxy-methoxy-[(2R,4R,5S)-4-methoxy-2-(methoxymethyl)-5-methyloxolan-3-yl]oxy-sulfanylidene-λ5-phosphane
CID 88878251
CID 164706434
CID 164706434
CID 174034766
CID 174034766
(3S,4R,5S,6S)-4,5-dimethoxy-2,6-dimethyloxan-3-ol
CID 129044484
CID 174134949
CID 174134949
CID 140681963
CID 140681963

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(2R,4R,5S)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxy-5-methyloxolan-2-yl]ethenyl]phosphonic acid?
The IUPAC name of [(E)-2-[(2R,4R,5S)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxy-5-methyloxolan-2-yl]ethenyl]phosphonic acid (CID 157126814) is [(E)-2-[(2R,4R,5S)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxy-5-methyloxolan-2-yl]ethenyl]phosphonic acid.
What is the SMILES notation for [(E)-2-[(2R,4R,5S)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxy-5-methyloxolan-2-yl]ethenyl]phosphonic acid?
The canonical SMILES for [(E)-2-[(2R,4R,5S)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxy-5-methyloxolan-2-yl]ethenyl]phosphonic acid is CO[C@H]1C(OP(=O)(O)OC)[C@@H](/C=C/P(=O)(O)O)O[C@H]1C.
What is the InChIKey of [(E)-2-[(2R,4R,5S)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxy-5-methyloxolan-2-yl]ethenyl]phosphonic acid?
The InChIKey is OEHWZOJGOAMVQY-MICZGCFASA-N. The full InChI is InChI=1S/C9H18O9P2/c1-6-8(15-2)9(18-20(13,14)16-3)7(17-6)4-5-19(10,11)12/h4-9H,1-3H3,(H,13,14)(H2,10,11,12)/b5-4+/t6-,7+,8+,9?/m0/s1.
What are the key properties of [(E)-2-[(2R,4R,5S)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxy-5-methyloxolan-2-yl]ethenyl]phosphonic acid?
[(E)-2-[(2R,4R,5S)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxy-5-methyloxolan-2-yl]ethenyl]phosphonic acid has a molecular weight of 332.18 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(2R,4R,5S)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxy-5-methyloxolan-2-yl]ethenyl]phosphonic acid is sourced from PubChem (CID 157126814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).