bis[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-methylphosphanium

C28H36O9P+ — CID 140870637

IUPACbis[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-methylphosphanium
SMILESCOc1cc(CO)c([P+](C)(c2c(CO)cc(OC)cc2OC)c2c(OC)cc(CO)cc2OC)c(OC)c1
InChIInChI=1S/C28H36O9P/c1-32-20-10-18(15-30)26(24(12-20)36-5)38(7,27-19(16-31)11-21(33-2)13-25(27)37-6)28-22(34-3)8-17(14-29)9-23(28)35-4/h8-13,29-31H,14-16H2,1-7H3/q+1
InChIKeySGUOKJJSTOFOBV-UHFFFAOYSA-N
MW547.56 g/mol
LogP2.14
Rot. Bonds12

About bis[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-methylphosphanium

bis[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-methylphosphanium (PubChem CID 140870637) has the molecular formula C28H36O9P+ and a molecular weight of 547.56 g/mol. Its IUPAC name is bis[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-methylphosphanium.

Molecular Properties

Compound Namebis[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-methylphosphanium
PubChem CID140870637
Molecular FormulaC28H36O9P+
Molecular Weight547.56 g/mol
Exact Mass547.21
IUPAC Namebis[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-methylphosphanium
SMILESCOc1cc(CO)c([P+](C)(c2c(CO)cc(OC)cc2OC)c2c(OC)cc(CO)cc2OC)c(OC)c1
InChIInChI=1S/C28H36O9P/c1-32-20-10-18(15-30)26(24(12-20)36-5)38(7,27-19(16-31)11-21(33-2)13-25(27)37-6)28-22(34-3)8-17(14-29)9-23(28)35-4/h8-13,29-31H,14-16H2,1-7H3/q+1
InChIKeySGUOKJJSTOFOBV-UHFFFAOYSA-N
XLogP2.14
TPSA116.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.56
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethene;[3-(hydroxymethyl)-5-methoxyphenyl]methanol
CID 144848774
[2,3-bis(hydroxymethyl)-5-methoxyphenyl]methanol
CID 90759523
3-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]propan-1-ol
CID 170887561
(4-methoxy-2-propan-2-yloxyphenyl)methanol
CID 61267391
2-(1-hydroxyethyl)-3-(hydroxymethyl)-5-methoxyphenol
CID 130036156
[3-[3-[3-[2,6-bis(hydroxymethyl)-4-methoxybenzoyl]oxy-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropoxy]-2-[2-(hydroxymethyl)-4,6-dimethoxybenzoyl]oxy-2-methylpropyl] 4-(hydroxymethyl)-2,6-dimethoxybenzoate
CID 140775027
[3,5-bis(hydroxymethyl)-4-methoxyphenyl]methanol
CID 154087943
(3-fluoro-5-methoxyphenyl)methanol
CID 26985456
[4-(hydroxymethyl)-2,6-dimethoxyphenyl]boronic acid
CID 54470355
(2,3-dibromo-5-methoxyphenyl)methanol
CID 171002427
(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methanol
CID 45371684
1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]propane-1,2,3-triol
CID 170818728

Frequently Asked Questions

What is the IUPAC name of bis[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-methylphosphanium?
The IUPAC name of bis[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-methylphosphanium (CID 140870637) is bis[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-methylphosphanium.
What is the SMILES notation for bis[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-methylphosphanium?
The canonical SMILES for bis[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-methylphosphanium is COc1cc(CO)c([P+](C)(c2c(CO)cc(OC)cc2OC)c2c(OC)cc(CO)cc2OC)c(OC)c1.
What is the InChIKey of bis[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-methylphosphanium?
The InChIKey is SGUOKJJSTOFOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O9P/c1-32-20-10-18(15-30)26(24(12-20)36-5)38(7,27-19(16-31)11-21(33-2)13-25(27)37-6)28-22(34-3)8-17(14-29)9-23(28)35-4/h8-13,29-31H,14-16H2,1-7H3/q+1.
What are the key properties of bis[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-methylphosphanium?
bis[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-methylphosphanium has a molecular weight of 547.56 g/mol, XLogP of 2.14, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-methylphosphanium is sourced from PubChem (CID 140870637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).