[phosphono-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phosphonic acid

C15H24O15P2 — CID 90833962

IUPAC[phosphono-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phosphonic acid
SMILESCC(=O)OC[C@H]1OC(C(P(=O)(O)O)P(=O)(O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H24O15P2/c1-6(16)26-5-10-11(27-7(2)17)12(28-8(3)18)13(29-9(4)19)14(30-10)15(31(20,21)22)32(23,24)25/h10-15H,5H2,1-4H3,(H2,20,21,22)(H2,23,24,25)/t10-,11+,12+,13-,14?/m1/s1
InChIKeyVIQNYJYRQCJYIP-RRYROLNDSA-N
MW506.29 g/mol
LogP-1.21
Rot. Bonds8

About [phosphono-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phosphonic acid

[phosphono-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phosphonic acid (PubChem CID 90833962) has the molecular formula C15H24O15P2 and a molecular weight of 506.29 g/mol. Its IUPAC name is [phosphono-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phosphonic acid.

Molecular Properties

Compound Name[phosphono-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phosphonic acid
PubChem CID90833962
Molecular FormulaC15H24O15P2
Molecular Weight506.29 g/mol
Exact Mass506.06
IUPAC Name[phosphono-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phosphonic acid
SMILESCC(=O)OC[C@H]1OC(C(P(=O)(O)O)P(=O)(O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H24O15P2/c1-6(16)26-5-10-11(27-7(2)17)12(28-8(3)18)13(29-9(4)19)14(30-10)15(31(20,21)22)32(23,24)25/h10-15H,5H2,1-4H3,(H2,20,21,22)(H2,23,24,25)/t10-,11+,12+,13-,14?/m1/s1
InChIKeyVIQNYJYRQCJYIP-RRYROLNDSA-N
XLogP-1.21
TPSA229.49 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.29
LogP ≤ 5-1.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate
CID 135223999
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-phosphonooxyoxan-2-yl]methyl acetate
CID 15720043
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-phosphonooxyoxan-2-yl]methyl acetate
CID 70408425
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[hydroxy-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl]oxan-2-yl]methyl acetate
CID 67928505
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 11100577
[(3R,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 155816250
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922

Frequently Asked Questions

What is the IUPAC name of [phosphono-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phosphonic acid?
The IUPAC name of [phosphono-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phosphonic acid (CID 90833962) is [phosphono-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phosphonic acid.
What is the SMILES notation for [phosphono-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phosphonic acid?
The canonical SMILES for [phosphono-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phosphonic acid is CC(=O)OC[C@H]1OC(C(P(=O)(O)O)P(=O)(O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [phosphono-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phosphonic acid?
The InChIKey is VIQNYJYRQCJYIP-RRYROLNDSA-N. The full InChI is InChI=1S/C15H24O15P2/c1-6(16)26-5-10-11(27-7(2)17)12(28-8(3)18)13(29-9(4)19)14(30-10)15(31(20,21)22)32(23,24)25/h10-15H,5H2,1-4H3,(H2,20,21,22)(H2,23,24,25)/t10-,11+,12+,13-,14?/m1/s1.
What are the key properties of [phosphono-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phosphonic acid?
[phosphono-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phosphonic acid has a molecular weight of 506.29 g/mol, XLogP of -1.21, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [phosphono-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phosphonic acid is sourced from PubChem (CID 90833962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).