[1-hydroxy-2-(6-methoxynaphthalen-2-yl)-1-phosphonopropyl]phosphonic acid

C14H18O8P2 — CID 13208998

IUPAC[1-hydroxy-2-(6-methoxynaphthalen-2-yl)-1-phosphonopropyl]phosphonic acid
SMILESCOc1ccc2cc(C(C)C(O)(P(=O)(O)O)P(=O)(O)O)ccc2c1
InChIInChI=1S/C14H18O8P2/c1-9(14(15,23(16,17)18)24(19,20)21)10-3-4-12-8-13(22-2)6-5-11(12)7-10/h3-9,15H,1-2H3,(H2,16,17,18)(H2,19,20,21)
InChIKeyYPWCDZHNMLYAEW-UHFFFAOYSA-N
MW376.24 g/mol
LogP1.95
Rot. Bonds5

About [1-hydroxy-2-(6-methoxynaphthalen-2-yl)-1-phosphonopropyl]phosphonic acid

[1-hydroxy-2-(6-methoxynaphthalen-2-yl)-1-phosphonopropyl]phosphonic acid (PubChem CID 13208998) has the molecular formula C14H18O8P2 and a molecular weight of 376.24 g/mol. Its IUPAC name is [1-hydroxy-2-(6-methoxynaphthalen-2-yl)-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-2-(6-methoxynaphthalen-2-yl)-1-phosphonopropyl]phosphonic acid
PubChem CID13208998
Molecular FormulaC14H18O8P2
Molecular Weight376.24 g/mol
Exact Mass376.05
IUPAC Name[1-hydroxy-2-(6-methoxynaphthalen-2-yl)-1-phosphonopropyl]phosphonic acid
SMILESCOc1ccc2cc(C(C)C(O)(P(=O)(O)O)P(=O)(O)O)ccc2c1
InChIInChI=1S/C14H18O8P2/c1-9(14(15,23(16,17)18)24(19,20)21)10-3-4-12-8-13(22-2)6-5-11(12)7-10/h3-9,15H,1-2H3,(H2,16,17,18)(H2,19,20,21)
InChIKeyYPWCDZHNMLYAEW-UHFFFAOYSA-N
XLogP1.95
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 51.95
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

2-ethyl-2-hydroxy-3-(6-methoxynaphthalen-2-yl)butanoic acid
CID 79304708
[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethylphosphonic acid
CID 10031094
3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512
hydroxy-(6-methoxynaphthalen-2-yl)methanesulfonic acid
CID 4161166
ethoxy-[2-(6-methoxynaphthalen-2-yl)propanoyl]phosphinic acid
CID 88696852
2-(6-methoxynaphthalen-2-yl)-4-methylpentan-3-ol
CID 79298435
magnesium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174047871
potassium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174215246
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602
sodium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 173070735
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
amino-(6-methoxynaphthalen-2-yl)methanol
CID 116939708

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2-(6-methoxynaphthalen-2-yl)-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [1-hydroxy-2-(6-methoxynaphthalen-2-yl)-1-phosphonopropyl]phosphonic acid (CID 13208998) is [1-hydroxy-2-(6-methoxynaphthalen-2-yl)-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-2-(6-methoxynaphthalen-2-yl)-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-2-(6-methoxynaphthalen-2-yl)-1-phosphonopropyl]phosphonic acid is COc1ccc2cc(C(C)C(O)(P(=O)(O)O)P(=O)(O)O)ccc2c1.
What is the InChIKey of [1-hydroxy-2-(6-methoxynaphthalen-2-yl)-1-phosphonopropyl]phosphonic acid?
The InChIKey is YPWCDZHNMLYAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O8P2/c1-9(14(15,23(16,17)18)24(19,20)21)10-3-4-12-8-13(22-2)6-5-11(12)7-10/h3-9,15H,1-2H3,(H2,16,17,18)(H2,19,20,21).
What are the key properties of [1-hydroxy-2-(6-methoxynaphthalen-2-yl)-1-phosphonopropyl]phosphonic acid?
[1-hydroxy-2-(6-methoxynaphthalen-2-yl)-1-phosphonopropyl]phosphonic acid has a molecular weight of 376.24 g/mol, XLogP of 1.95, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-(6-methoxynaphthalen-2-yl)-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 13208998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).