[(1S,2R,3S,4S,5R,6S)-2,3,5-tris(phenylmethoxy)-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate

C27H33O15P3 — CID 18666767

IUPAC[(1S,2R,3S,4S,5R,6S)-2,3,5-tris(phenylmethoxy)-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate
SMILESO=P(O)(O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C27H33O15P3/c28-43(29,30)40-25-22(37-16-19-10-4-1-5-11-19)23(38-17-20-12-6-2-7-13-20)26(41-44(31,32)33)27(42-45(34,35)36)24(25)39-18-21-14-8-3-9-15-21/h1-15,22-27H,16-18H2,(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)/t22-,23+,24+,25-,26-,27-/m0/s1
InChIKeyQOCALAQULGXYCV-AKCFYGDASA-N
MW690.47 g/mol
LogP3.19
Rot. Bonds15

About [(1S,2R,3S,4S,5R,6S)-2,3,5-tris(phenylmethoxy)-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate

[(1S,2R,3S,4S,5R,6S)-2,3,5-tris(phenylmethoxy)-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate (PubChem CID 18666767) has the molecular formula C27H33O15P3 and a molecular weight of 690.47 g/mol. Its IUPAC name is [(1S,2R,3S,4S,5R,6S)-2,3,5-tris(phenylmethoxy)-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,5R,6S)-2,3,5-tris(phenylmethoxy)-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate
PubChem CID18666767
Molecular FormulaC27H33O15P3
Molecular Weight690.47 g/mol
Exact Mass690.10
IUPAC Name[(1S,2R,3S,4S,5R,6S)-2,3,5-tris(phenylmethoxy)-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate
SMILESO=P(O)(O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C27H33O15P3/c28-43(29,30)40-25-22(37-16-19-10-4-1-5-11-19)23(38-17-20-12-6-2-7-13-20)26(41-44(31,32)33)27(42-45(34,35)36)24(25)39-18-21-14-8-3-9-15-21/h1-15,22-27H,16-18H2,(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)/t22-,23+,24+,25-,26-,27-/m0/s1
InChIKeyQOCALAQULGXYCV-AKCFYGDASA-N
XLogP3.19
TPSA227.97 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.47
LogP ≤ 53.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,5R,6S)-2,3,5-tris(phenylmethoxy)-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate?
The IUPAC name of [(1S,2R,3S,4S,5R,6S)-2,3,5-tris(phenylmethoxy)-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate (CID 18666767) is [(1S,2R,3S,4S,5R,6S)-2,3,5-tris(phenylmethoxy)-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate.
What is the SMILES notation for [(1S,2R,3S,4S,5R,6S)-2,3,5-tris(phenylmethoxy)-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate?
The canonical SMILES for [(1S,2R,3S,4S,5R,6S)-2,3,5-tris(phenylmethoxy)-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate is O=P(O)(O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(1S,2R,3S,4S,5R,6S)-2,3,5-tris(phenylmethoxy)-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate?
The InChIKey is QOCALAQULGXYCV-AKCFYGDASA-N. The full InChI is InChI=1S/C27H33O15P3/c28-43(29,30)40-25-22(37-16-19-10-4-1-5-11-19)23(38-17-20-12-6-2-7-13-20)26(41-44(31,32)33)27(42-45(34,35)36)24(25)39-18-21-14-8-3-9-15-21/h1-15,22-27H,16-18H2,(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)/t22-,23+,24+,25-,26-,27-/m0/s1.
What are the key properties of [(1S,2R,3S,4S,5R,6S)-2,3,5-tris(phenylmethoxy)-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate?
[(1S,2R,3S,4S,5R,6S)-2,3,5-tris(phenylmethoxy)-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate has a molecular weight of 690.47 g/mol, XLogP of 3.19, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,5R,6S)-2,3,5-tris(phenylmethoxy)-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 18666767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).