3-[4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid

C32H34O6S — CID 139559481

IUPAC3-[4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid
SMILESC=CCOc1cc(-c2c(C)cc(C)c(S(=O)(=O)O)c2C)ccc1C1=Cc2ccc3c(c2OC1)CCC(C)(C)O3
InChIInChI=1S/C32H34O6S/c1-7-14-36-28-17-22(29-19(2)15-20(3)31(21(29)4)39(33,34)35)8-10-25(28)24-16-23-9-11-27-26(30(23)37-18-24)12-13-32(5,6)38-27/h7-11,15-17H,1,12-14,18H2,2-6H3,(H,33,34,35)
InChIKeyHNCZUDOEZDLVNT-UHFFFAOYSA-N
MW546.69 g/mol
LogP7.13
Rot. Bonds6

About 3-[4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid

3-[4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid (PubChem CID 139559481) has the molecular formula C32H34O6S and a molecular weight of 546.69 g/mol. Its IUPAC name is 3-[4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid
PubChem CID139559481
Molecular FormulaC32H34O6S
Molecular Weight546.69 g/mol
Exact Mass546.21
IUPAC Name3-[4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid
SMILESC=CCOc1cc(-c2c(C)cc(C)c(S(=O)(=O)O)c2C)ccc1C1=Cc2ccc3c(c2OC1)CCC(C)(C)O3
InChIInChI=1S/C32H34O6S/c1-7-14-36-28-17-22(29-19(2)15-20(3)31(21(29)4)39(33,34)35)8-10-25(28)24-16-23-9-11-27-26(30(23)37-18-24)12-13-32(5,6)38-27/h7-11,15-17H,1,12-14,18H2,2-6H3,(H,33,34,35)
InChIKeyHNCZUDOEZDLVNT-UHFFFAOYSA-N
XLogP7.13
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl] 2,4,6-trimethylbenzenesulfonate
CID 139559480
4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-5-methylbenzene-1,3-diol
CID 139568692
3-[4-(2-bromoacetyl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid
CID 139559668
4-(5,8,8-trimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)benzene-1,3-diol
CID 139568698
4-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-3-phenylmethoxyphenol
CID 134419112
6-(7-hydroxy-2H-chromen-3-yl)-2,2-dimethyl-3,4-dihydrochromen-7-ol
CID 131879123
2,2-dimethyl-3,4-dihydrochromene-6-sulfonic acid
CID 87681776
(2Z)-7,7-dimethyl-2-[(5-methylfuran-2-yl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-3-one
CID 171357605
4-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-2-methylbenzene-1,3-diol
CID 139568700
(5Z)-5-[[3-methyl-4-[(2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 11504165
5-bromo-2,2-dimethyl-3,4-dihydrochromen-6-ol
CID 101113077
3-(3,4-dimethyl-2-nitrosophenyl)-8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromene
CID 134418724

Frequently Asked Questions

What is the IUPAC name of 3-[4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid?
The IUPAC name of 3-[4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid (CID 139559481) is 3-[4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid.
What is the SMILES notation for 3-[4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid?
The canonical SMILES for 3-[4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid is C=CCOc1cc(-c2c(C)cc(C)c(S(=O)(=O)O)c2C)ccc1C1=Cc2ccc3c(c2OC1)CCC(C)(C)O3.
What is the InChIKey of 3-[4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid?
The InChIKey is HNCZUDOEZDLVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O6S/c1-7-14-36-28-17-22(29-19(2)15-20(3)31(21(29)4)39(33,34)35)8-10-25(28)24-16-23-9-11-27-26(30(23)37-18-24)12-13-32(5,6)38-27/h7-11,15-17H,1,12-14,18H2,2-6H3,(H,33,34,35).
What are the key properties of 3-[4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid?
3-[4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid has a molecular weight of 546.69 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid is sourced from PubChem (CID 139559481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).