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

C32H34O6S — CID 139559480

IUPAC[4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl] 2,4,6-trimethylbenzenesulfonate
SMILESC=CCOc1cc(OS(=O)(=O)c2c(C)cc(C)cc2C)ccc1C1=Cc2ccc3c(c2OC1)CCC(C)(C)O3
InChIInChI=1S/C32H34O6S/c1-7-14-35-29-18-25(38-39(33,34)31-21(3)15-20(2)16-22(31)4)9-10-26(29)24-17-23-8-11-28-27(30(23)36-19-24)12-13-32(5,6)37-28/h7-11,15-18H,1,12-14,19H2,2-6H3
InChIKeyRRDMYJHYHAJGPQ-UHFFFAOYSA-N
MW546.69 g/mol
LogP6.98
Rot. Bonds7

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

[4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl] 2,4,6-trimethylbenzenesulfonate (PubChem CID 139559480) has the molecular formula C32H34O6S and a molecular weight of 546.69 g/mol. Its IUPAC name is [4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl] 2,4,6-trimethylbenzenesulfonate
PubChem CID139559480
Molecular FormulaC32H34O6S
Molecular Weight546.69 g/mol
Exact Mass546.21
IUPAC Name[4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl] 2,4,6-trimethylbenzenesulfonate
SMILESC=CCOc1cc(OS(=O)(=O)c2c(C)cc(C)cc2C)ccc1C1=Cc2ccc3c(c2OC1)CCC(C)(C)O3
InChIInChI=1S/C32H34O6S/c1-7-14-35-29-18-25(38-39(33,34)31-21(3)15-20(2)16-22(31)4)9-10-26(29)24-17-23-8-11-28-27(30(23)36-19-24)12-13-32(5,6)37-28/h7-11,15-18H,1,12-14,19H2,2-6H3
InChIKeyRRDMYJHYHAJGPQ-UHFFFAOYSA-N
XLogP6.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl] 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of [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) is [4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl] 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for [4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl] 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for [4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl] 2,4,6-trimethylbenzenesulfonate is C=CCOc1cc(OS(=O)(=O)c2c(C)cc(C)cc2C)ccc1C1=Cc2ccc3c(c2OC1)CCC(C)(C)O3.
What is the InChIKey of [4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl] 2,4,6-trimethylbenzenesulfonate?
The InChIKey is RRDMYJHYHAJGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O6S/c1-7-14-35-29-18-25(38-39(33,34)31-21(3)15-20(2)16-22(31)4)9-10-26(29)24-17-23-8-11-28-27(30(23)36-19-24)12-13-32(5,6)37-28/h7-11,15-18H,1,12-14,19H2,2-6H3.
What are the key properties of [4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl] 2,4,6-trimethylbenzenesulfonate?
[4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 546.69 g/mol, XLogP of 6.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)-3-prop-2-enoxyphenyl] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 139559480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).