[7-[(3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[4-(trifluoromethyl)thiophen-2-yl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate

C36H35F3O9S2 — CID 88525078

IUPAC[7-[(3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[4-(trifluoromethyl)thiophen-2-yl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate
SMILESCCCc1c(OCCCC/C=C\C=C\C(Sc2ccc3c(=O)cc(OC(=O)O)oc3c2)C(O)c2cc(C(F)(F)F)cs2)ccc(C(C)=O)c1O
InChIInChI=1S/C36H35F3O9S2/c1-3-10-26-28(15-14-24(21(2)40)33(26)42)46-16-9-7-5-4-6-8-11-30(34(43)31-17-22(20-49-31)36(37,38)39)50-23-12-13-25-27(41)19-32(48-35(44)45)47-29(25)18-23/h4,6,8,11-15,17-20,30,34,42-43H,3,5,7,9-10,16H2,1-2H3,(H,44,45)/b6-4-,11-8+
InChIKeyHIAHSXAFFDBAAL-XSMBNUTRSA-N
MW732.80 g/mol
LogP9.35
Rot. Bonds16

About [7-[(3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[4-(trifluoromethyl)thiophen-2-yl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate

[7-[(3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[4-(trifluoromethyl)thiophen-2-yl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate (PubChem CID 88525078) has the molecular formula C36H35F3O9S2 and a molecular weight of 732.80 g/mol. Its IUPAC name is [7-[(3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[4-(trifluoromethyl)thiophen-2-yl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[7-[(3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[4-(trifluoromethyl)thiophen-2-yl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate
PubChem CID88525078
Molecular FormulaC36H35F3O9S2
Molecular Weight732.80 g/mol
Exact Mass732.17
IUPAC Name[7-[(3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[4-(trifluoromethyl)thiophen-2-yl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate
SMILESCCCc1c(OCCCC/C=C\C=C\C(Sc2ccc3c(=O)cc(OC(=O)O)oc3c2)C(O)c2cc(C(F)(F)F)cs2)ccc(C(C)=O)c1O
InChIInChI=1S/C36H35F3O9S2/c1-3-10-26-28(15-14-24(21(2)40)33(26)42)46-16-9-7-5-4-6-8-11-30(34(43)31-17-22(20-49-31)36(37,38)39)50-23-12-13-25-27(41)19-32(48-35(44)45)47-29(25)18-23/h4,6,8,11-15,17-20,30,34,42-43H,3,5,7,9-10,16H2,1-2H3,(H,44,45)/b6-4-,11-8+
InChIKeyHIAHSXAFFDBAAL-XSMBNUTRSA-N
XLogP9.35
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.80
LogP ≤ 59.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-[(3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[4-(trifluoromethyl)thiophen-2-yl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate?
The IUPAC name of [7-[(3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[4-(trifluoromethyl)thiophen-2-yl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate (CID 88525078) is [7-[(3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[4-(trifluoromethyl)thiophen-2-yl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate.
What is the SMILES notation for [7-[(3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[4-(trifluoromethyl)thiophen-2-yl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate?
The canonical SMILES for [7-[(3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[4-(trifluoromethyl)thiophen-2-yl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate is CCCc1c(OCCCC/C=C\C=C\C(Sc2ccc3c(=O)cc(OC(=O)O)oc3c2)C(O)c2cc(C(F)(F)F)cs2)ccc(C(C)=O)c1O.
What is the InChIKey of [7-[(3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[4-(trifluoromethyl)thiophen-2-yl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate?
The InChIKey is HIAHSXAFFDBAAL-XSMBNUTRSA-N. The full InChI is InChI=1S/C36H35F3O9S2/c1-3-10-26-28(15-14-24(21(2)40)33(26)42)46-16-9-7-5-4-6-8-11-30(34(43)31-17-22(20-49-31)36(37,38)39)50-23-12-13-25-27(41)19-32(48-35(44)45)47-29(25)18-23/h4,6,8,11-15,17-20,30,34,42-43H,3,5,7,9-10,16H2,1-2H3,(H,44,45)/b6-4-,11-8+.
What are the key properties of [7-[(3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[4-(trifluoromethyl)thiophen-2-yl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate?
[7-[(3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[4-(trifluoromethyl)thiophen-2-yl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate has a molecular weight of 732.80 g/mol, XLogP of 9.35, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[4-(trifluoromethyl)thiophen-2-yl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate is sourced from PubChem (CID 88525078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).