[10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enyl-triphenyl-λ5-phosphanyl] methanesulfonate

C38H47O7PS — CID 91227760

IUPAC[10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enyl-triphenyl-λ5-phosphanyl] methanesulfonate
SMILESCOc1c(O)c(C)c(C=CCCCCCCCCP(OS(C)(=O)=O)(c2ccccc2)(c2ccccc2)c2ccccc2)c(O)c1OC
InChIInChI=1S/C38H47O7PS/c1-30-34(36(40)38(44-3)37(43-2)35(30)39)28-20-9-7-5-6-8-10-21-29-46(45-47(4,41)42,31-22-14-11-15-23-31,32-24-16-12-17-25-32)33-26-18-13-19-27-33/h11-20,22-28,39-40H,5-10,21,29H2,1-4H3
InChIKeyYAWXDFLGULNVIW-UHFFFAOYSA-N
MW678.83 g/mol
LogP7.59
Rot. Bonds17

About [10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enyl-triphenyl-λ5-phosphanyl] methanesulfonate

[10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enyl-triphenyl-λ5-phosphanyl] methanesulfonate (PubChem CID 91227760) has the molecular formula C38H47O7PS and a molecular weight of 678.83 g/mol. Its IUPAC name is [10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enyl-triphenyl-λ5-phosphanyl] methanesulfonate.

Molecular Properties

Compound Name[10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enyl-triphenyl-λ5-phosphanyl] methanesulfonate
PubChem CID91227760
Molecular FormulaC38H47O7PS
Molecular Weight678.83 g/mol
Exact Mass678.28
IUPAC Name[10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enyl-triphenyl-λ5-phosphanyl] methanesulfonate
SMILESCOc1c(O)c(C)c(C=CCCCCCCCCP(OS(C)(=O)=O)(c2ccccc2)(c2ccccc2)c2ccccc2)c(O)c1OC
InChIInChI=1S/C38H47O7PS/c1-30-34(36(40)38(44-3)37(43-2)35(30)39)28-20-9-7-5-6-8-10-21-29-46(45-47(4,41)42,31-22-14-11-15-23-31,32-24-16-12-17-25-32)33-26-18-13-19-27-33/h11-20,22-28,39-40H,5-10,21,29H2,1-4H3
InChIKeyYAWXDFLGULNVIW-UHFFFAOYSA-N
XLogP7.59
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.83
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enoate
CID 123895917
2-[(E)-9-(1-hydroxycyclopropyl)non-1-enyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 123576277
2-[(E)-10-hydroxydodec-1-en-11-ynyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 123327838
2-heptadeca-1,8-dienyl-3-methylnaphthalene-1,4-diol
CID 91097047
[[(Z)-4-(4-methylphenyl)but-3-enyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate
CID 134977072
[butyl(triphenyl)-λ5-phosphanyl] hydrogen sulfate
CID 139932564
2,3-dimethoxy-5-methyl-6-[(E)-prop-1-enyl]benzene-1,4-diol
CID 22966628
[triphenyl-[(E)-undec-2-enyl]-λ5-phosphanyl] trifluoromethanesulfonate
CID 134978514
2-methyl-1-octadec-1-enyl-9H-carbazole-3,4-diol
CID 91061625
(E)-6-(1-methoxy-3-methylnaphthalen-2-yl)hex-5-enoic acid
CID 18979272
(E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)-N-[3-[3-[[(E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)hex-5-enoyl]amino]propylamino]propyl]hex-5-enamide
CID 91931545
2-(5-diphenylphosphanylpentyl)-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 172789908

Frequently Asked Questions

What is the IUPAC name of [10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enyl-triphenyl-λ5-phosphanyl] methanesulfonate?
The IUPAC name of [10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enyl-triphenyl-λ5-phosphanyl] methanesulfonate (CID 91227760) is [10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enyl-triphenyl-λ5-phosphanyl] methanesulfonate.
What is the SMILES notation for [10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enyl-triphenyl-λ5-phosphanyl] methanesulfonate?
The canonical SMILES for [10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enyl-triphenyl-λ5-phosphanyl] methanesulfonate is COc1c(O)c(C)c(C=CCCCCCCCCP(OS(C)(=O)=O)(c2ccccc2)(c2ccccc2)c2ccccc2)c(O)c1OC.
What is the InChIKey of [10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enyl-triphenyl-λ5-phosphanyl] methanesulfonate?
The InChIKey is YAWXDFLGULNVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47O7PS/c1-30-34(36(40)38(44-3)37(43-2)35(30)39)28-20-9-7-5-6-8-10-21-29-46(45-47(4,41)42,31-22-14-11-15-23-31,32-24-16-12-17-25-32)33-26-18-13-19-27-33/h11-20,22-28,39-40H,5-10,21,29H2,1-4H3.
What are the key properties of [10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enyl-triphenyl-λ5-phosphanyl] methanesulfonate?
[10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enyl-triphenyl-λ5-phosphanyl] methanesulfonate has a molecular weight of 678.83 g/mol, XLogP of 7.59, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enyl-triphenyl-λ5-phosphanyl] methanesulfonate is sourced from PubChem (CID 91227760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).