[1-hydroxy-2-[(1R,3R)-3-phenoxycyclopentyl]-1-phosphonoethyl]phosphonic acid

C13H20O8P2 — CID 135389561

IUPAC[1-hydroxy-2-[(1R,3R)-3-phenoxycyclopentyl]-1-phosphonoethyl]phosphonic acid
SMILESO=P(O)(O)C(O)(C[C@@H]1CC[C@@H](Oc2ccccc2)C1)P(=O)(O)O
InChIInChI=1S/C13H20O8P2/c14-13(22(15,16)17,23(18,19)20)9-10-6-7-12(8-10)21-11-4-2-1-3-5-11/h1-5,10,12,14H,6-9H2,(H2,15,16,17)(H2,18,19,20)/t10-,12-/m1/s1
InChIKeyOYFYPHYKEJDMKL-ZYHUDNBSSA-N
MW366.24 g/mol
LogP1.63
Rot. Bonds6

About [1-hydroxy-2-[(1R,3R)-3-phenoxycyclopentyl]-1-phosphonoethyl]phosphonic acid

[1-hydroxy-2-[(1R,3R)-3-phenoxycyclopentyl]-1-phosphonoethyl]phosphonic acid (PubChem CID 135389561) has the molecular formula C13H20O8P2 and a molecular weight of 366.24 g/mol. Its IUPAC name is [1-hydroxy-2-[(1R,3R)-3-phenoxycyclopentyl]-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-2-[(1R,3R)-3-phenoxycyclopentyl]-1-phosphonoethyl]phosphonic acid
PubChem CID135389561
Molecular FormulaC13H20O8P2
Molecular Weight366.24 g/mol
Exact Mass366.06
IUPAC Name[1-hydroxy-2-[(1R,3R)-3-phenoxycyclopentyl]-1-phosphonoethyl]phosphonic acid
SMILESO=P(O)(O)C(O)(C[C@@H]1CC[C@@H](Oc2ccccc2)C1)P(=O)(O)O
InChIInChI=1S/C13H20O8P2/c14-13(22(15,16)17,23(18,19)20)9-10-6-7-12(8-10)21-11-4-2-1-3-5-11/h1-5,10,12,14H,6-9H2,(H2,15,16,17)(H2,18,19,20)/t10-,12-/m1/s1
InChIKeyOYFYPHYKEJDMKL-ZYHUDNBSSA-N
XLogP1.63
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 6331790
CID 6331790
dichloromethane;diphenyl hydrogen phosphate;hydrochloride
CID 174445960
3-phenoxycyclohexan-1-ol
CID 79617811
(4-phenoxycyclohexyl) carbamate
CID 69191754
diphenyl hydrogen phosphate;dihydrate
CID 21115845
tris(diphenyl hydrogen phosphate);phosphane
CID 172751224
diphenyl hydrogen phosphate;silane
CID 175425543
N-[(4-phenoxycyclohexyl)methyl]-4-phenyl-1H-pyrrole-3-carboxamide
CID 142279898
(3-methylcyclobutyl)oxybenzene
CID 126670705
2-(4-phenoxypiperidin-1-yl)acetamide
CID 47395345
[3-amino-1-hydroxy-1-[hydroxy(phenoxy)phosphoryl]propyl]-phenoxyphosphinic acid
CID 16754559
2-ethyl-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 166981321

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2-[(1R,3R)-3-phenoxycyclopentyl]-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [1-hydroxy-2-[(1R,3R)-3-phenoxycyclopentyl]-1-phosphonoethyl]phosphonic acid (CID 135389561) is [1-hydroxy-2-[(1R,3R)-3-phenoxycyclopentyl]-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-2-[(1R,3R)-3-phenoxycyclopentyl]-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-2-[(1R,3R)-3-phenoxycyclopentyl]-1-phosphonoethyl]phosphonic acid is O=P(O)(O)C(O)(C[C@@H]1CC[C@@H](Oc2ccccc2)C1)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-2-[(1R,3R)-3-phenoxycyclopentyl]-1-phosphonoethyl]phosphonic acid?
The InChIKey is OYFYPHYKEJDMKL-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H20O8P2/c14-13(22(15,16)17,23(18,19)20)9-10-6-7-12(8-10)21-11-4-2-1-3-5-11/h1-5,10,12,14H,6-9H2,(H2,15,16,17)(H2,18,19,20)/t10-,12-/m1/s1.
What are the key properties of [1-hydroxy-2-[(1R,3R)-3-phenoxycyclopentyl]-1-phosphonoethyl]phosphonic acid?
[1-hydroxy-2-[(1R,3R)-3-phenoxycyclopentyl]-1-phosphonoethyl]phosphonic acid has a molecular weight of 366.24 g/mol, XLogP of 1.63, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-[(1R,3R)-3-phenoxycyclopentyl]-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 135389561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).