benzyl-(2,6-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)-bis(4-hydroxy-2,6-dimethoxyphenyl)phosphanium

C31H34O9P+ — CID 129152613

IUPACbenzyl-(2,6-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)-bis(4-hydroxy-2,6-dimethoxyphenyl)phosphanium
SMILESCOC1=CC(=O)C=C(OC)C1[P+](Cc1ccccc1)(c1c(OC)cc(O)cc1OC)c1c(OC)cc(O)cc1OC
InChIInChI=1S/C31H33O9P/c1-35-23-12-20(32)13-24(36-2)29(23)41(18-19-10-8-7-9-11-19,30-25(37-3)14-21(33)15-26(30)38-4)31-27(39-5)16-22(34)17-28(31)40-6/h7-17,29H,18H2,1-6H3,(H-,33,34)/p+1
InChIKeyYBDONLMHWYRELD-UHFFFAOYSA-O
MW581.58 g/mol
LogP4.31
Rot. Bonds11

About benzyl-(2,6-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)-bis(4-hydroxy-2,6-dimethoxyphenyl)phosphanium

benzyl-(2,6-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)-bis(4-hydroxy-2,6-dimethoxyphenyl)phosphanium (PubChem CID 129152613) has the molecular formula C31H34O9P+ and a molecular weight of 581.58 g/mol. Its IUPAC name is benzyl-(2,6-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)-bis(4-hydroxy-2,6-dimethoxyphenyl)phosphanium.

Molecular Properties

Compound Namebenzyl-(2,6-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)-bis(4-hydroxy-2,6-dimethoxyphenyl)phosphanium
PubChem CID129152613
Molecular FormulaC31H34O9P+
Molecular Weight581.58 g/mol
Exact Mass581.19
IUPAC Namebenzyl-(2,6-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)-bis(4-hydroxy-2,6-dimethoxyphenyl)phosphanium
SMILESCOC1=CC(=O)C=C(OC)C1[P+](Cc1ccccc1)(c1c(OC)cc(O)cc1OC)c1c(OC)cc(O)cc1OC
InChIInChI=1S/C31H33O9P/c1-35-23-12-20(32)13-24(36-2)29(23)41(18-19-10-8-7-9-11-19,30-25(37-3)14-21(33)15-26(30)38-4)31-27(39-5)16-22(34)17-28(31)40-6/h7-17,29H,18H2,1-6H3,(H-,33,34)/p+1
InChIKeyYBDONLMHWYRELD-UHFFFAOYSA-O
XLogP4.31
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.58
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171263085
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CID 42607666
(2R)-2-benzyl-3-methoxy-1,2-dihydropyrrol-5-one
CID 102003172
2-benzyl-2,6-dihydroxy-4-methoxy-1-benzofuran-3-one
CID 154123600
3-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-1-phenylbutan-2-one
CID 11989799
(E)-1-(2,4-dihydroxy-6-methoxyphenyl)-4-phenylbut-2-en-1-one
CID 46224960
benzyl 4-hydroxy-2-methoxy-6-pentylbenzoate
CID 11088753
benzyl N-(7-methoxy-4-oxo-1H-quinolin-6-yl)carbamate
CID 58931364
3-benzyl-4-(4-hydroxy-3-methoxyphenyl)butan-2-one
CID 150139580
1-(2-hydroxy-4-methoxy-5-phenylmethoxyphenyl)ethanone
CID 14235165
2-methoxy-4-(2-phenyl-1-phenylmethoxyethyl)benzoic acid
CID 70345355
benzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 70209453

Frequently Asked Questions

What is the IUPAC name of benzyl-(2,6-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)-bis(4-hydroxy-2,6-dimethoxyphenyl)phosphanium?
The IUPAC name of benzyl-(2,6-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)-bis(4-hydroxy-2,6-dimethoxyphenyl)phosphanium (CID 129152613) is benzyl-(2,6-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)-bis(4-hydroxy-2,6-dimethoxyphenyl)phosphanium.
What is the SMILES notation for benzyl-(2,6-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)-bis(4-hydroxy-2,6-dimethoxyphenyl)phosphanium?
The canonical SMILES for benzyl-(2,6-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)-bis(4-hydroxy-2,6-dimethoxyphenyl)phosphanium is COC1=CC(=O)C=C(OC)C1[P+](Cc1ccccc1)(c1c(OC)cc(O)cc1OC)c1c(OC)cc(O)cc1OC.
What is the InChIKey of benzyl-(2,6-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)-bis(4-hydroxy-2,6-dimethoxyphenyl)phosphanium?
The InChIKey is YBDONLMHWYRELD-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H33O9P/c1-35-23-12-20(32)13-24(36-2)29(23)41(18-19-10-8-7-9-11-19,30-25(37-3)14-21(33)15-26(30)38-4)31-27(39-5)16-22(34)17-28(31)40-6/h7-17,29H,18H2,1-6H3,(H-,33,34)/p+1.
What are the key properties of benzyl-(2,6-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)-bis(4-hydroxy-2,6-dimethoxyphenyl)phosphanium?
benzyl-(2,6-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)-bis(4-hydroxy-2,6-dimethoxyphenyl)phosphanium has a molecular weight of 581.58 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(2,6-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)-bis(4-hydroxy-2,6-dimethoxyphenyl)phosphanium is sourced from PubChem (CID 129152613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).