[4-[2-(6-formyl-2,2-dimethylchromen-5-yl)oxyacetyl]-3-phenylmethoxyphenyl] 2,4,6-trimethylbenzenesulfonate

C36H34O8S — CID 139561631

IUPAC[4-[2-(6-formyl-2,2-dimethylchromen-5-yl)oxyacetyl]-3-phenylmethoxyphenyl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2ccc(C(=O)COc3c(C=O)ccc4c3C=CC(C)(C)O4)c(OCc3ccccc3)c2)c(C)c1
InChIInChI=1S/C36H34O8S/c1-23-17-24(2)35(25(3)18-23)45(39,40)44-28-12-13-29(33(19-28)41-21-26-9-7-6-8-10-26)31(38)22-42-34-27(20-37)11-14-32-30(34)15-16-36(4,5)43-32/h6-20H,21-22H2,1-5H3
InChIKeyWXOFFTVGSHVBRZ-UHFFFAOYSA-N
MW626.73 g/mol
LogP7.22
Rot. Bonds11

About [4-[2-(6-formyl-2,2-dimethylchromen-5-yl)oxyacetyl]-3-phenylmethoxyphenyl] 2,4,6-trimethylbenzenesulfonate

[4-[2-(6-formyl-2,2-dimethylchromen-5-yl)oxyacetyl]-3-phenylmethoxyphenyl] 2,4,6-trimethylbenzenesulfonate (PubChem CID 139561631) has the molecular formula C36H34O8S and a molecular weight of 626.73 g/mol. Its IUPAC name is [4-[2-(6-formyl-2,2-dimethylchromen-5-yl)oxyacetyl]-3-phenylmethoxyphenyl] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[4-[2-(6-formyl-2,2-dimethylchromen-5-yl)oxyacetyl]-3-phenylmethoxyphenyl] 2,4,6-trimethylbenzenesulfonate
PubChem CID139561631
Molecular FormulaC36H34O8S
Molecular Weight626.73 g/mol
Exact Mass626.20
IUPAC Name[4-[2-(6-formyl-2,2-dimethylchromen-5-yl)oxyacetyl]-3-phenylmethoxyphenyl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2ccc(C(=O)COc3c(C=O)ccc4c3C=CC(C)(C)O4)c(OCc3ccccc3)c2)c(C)c1
InChIInChI=1S/C36H34O8S/c1-23-17-24(2)35(25(3)18-23)45(39,40)44-28-12-13-29(33(19-28)41-21-26-9-7-6-8-10-26)31(38)22-42-34-27(20-37)11-14-32-30(34)15-16-36(4,5)43-32/h6-20H,21-22H2,1-5H3
InChIKeyWXOFFTVGSHVBRZ-UHFFFAOYSA-N
XLogP7.22
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.73
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[2-(6-formyl-2,2-dimethylchromen-5-yl)oxyacetyl]-3-phenylmethoxyphenyl] 2,4,6-trimethylbenzenesulfonate with MolForge

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Related Compounds

1-(4-ethyl-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-2,2-dimethylchromen-5-yl]oxyethanone
CID 165158217
1-(4-ethoxy-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-7-methoxy-2,2-dimethylchromen-5-yl]oxyethanone
CID 155595897
methyl 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
CID 122531286
3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propylphenyl)prop-2-enoic acid
CID 150377710
1-[2,4-bis(prop-2-enoxy)phenyl]-2-[7-methoxy-2,2-dimethyl-6-(nitrosomethyl)chromen-5-yl]oxyethanone
CID 167082513
[4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxyphenyl]boronic acid
CID 86630516
1-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)ethanone
CID 118199612
2-methyl-4,6-bis(phenylmethoxy)benzaldehyde
CID 11359497
4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethylchromen-6-yl)but-2-yn-1-one
CID 11292723
2,2,5-trimethylchromene-6-carbaldehyde
CID 118199611
4-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-3-phenylmethoxyphenol
CID 134419112
2-bromo-1-(4-methyl-2-phenylmethoxyphenyl)ethanone
CID 11370597

Frequently Asked Questions

What is the IUPAC name of [4-[2-(6-formyl-2,2-dimethylchromen-5-yl)oxyacetyl]-3-phenylmethoxyphenyl] 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of [4-[2-(6-formyl-2,2-dimethylchromen-5-yl)oxyacetyl]-3-phenylmethoxyphenyl] 2,4,6-trimethylbenzenesulfonate (CID 139561631) is [4-[2-(6-formyl-2,2-dimethylchromen-5-yl)oxyacetyl]-3-phenylmethoxyphenyl] 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for [4-[2-(6-formyl-2,2-dimethylchromen-5-yl)oxyacetyl]-3-phenylmethoxyphenyl] 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for [4-[2-(6-formyl-2,2-dimethylchromen-5-yl)oxyacetyl]-3-phenylmethoxyphenyl] 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)Oc2ccc(C(=O)COc3c(C=O)ccc4c3C=CC(C)(C)O4)c(OCc3ccccc3)c2)c(C)c1.
What is the InChIKey of [4-[2-(6-formyl-2,2-dimethylchromen-5-yl)oxyacetyl]-3-phenylmethoxyphenyl] 2,4,6-trimethylbenzenesulfonate?
The InChIKey is WXOFFTVGSHVBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34O8S/c1-23-17-24(2)35(25(3)18-23)45(39,40)44-28-12-13-29(33(19-28)41-21-26-9-7-6-8-10-26)31(38)22-42-34-27(20-37)11-14-32-30(34)15-16-36(4,5)43-32/h6-20H,21-22H2,1-5H3.
What are the key properties of [4-[2-(6-formyl-2,2-dimethylchromen-5-yl)oxyacetyl]-3-phenylmethoxyphenyl] 2,4,6-trimethylbenzenesulfonate?
[4-[2-(6-formyl-2,2-dimethylchromen-5-yl)oxyacetyl]-3-phenylmethoxyphenyl] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 626.73 g/mol, XLogP of 7.22, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(6-formyl-2,2-dimethylchromen-5-yl)oxyacetyl]-3-phenylmethoxyphenyl] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 139561631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).