4-[16-(2-cyclohexyloxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate

C39H37O6S- — CID 176879560

IUPAC4-[16-(2-cyclohexyloxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate
SMILESO=C(Oc1ccc(S(=O)(=O)[O-])c2c1CCCC2)C1C2c3ccccc3C(c3ccccc32)C1c1ccccc1OC1CCCCC1
InChIInChI=1S/C39H38O6S/c40-39(45-33-22-23-34(46(41,42)43)26-15-5-4-14-25(26)33)38-36-29-18-8-6-16-27(29)35(28-17-7-9-19-30(28)36)37(38)31-20-10-11-21-32(31)44-24-12-2-1-3-13-24/h6-11,16-24,35-38H,1-5,12-15H2,(H,41,42,43)/p-1
InChIKeyWVBNDTIUCUKBOH-UHFFFAOYSA-M
MW633.79 g/mol
LogP7.78
Rot. Bonds6

About 4-[16-(2-cyclohexyloxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate

4-[16-(2-cyclohexyloxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate (PubChem CID 176879560) has the molecular formula C39H37O6S- and a molecular weight of 633.79 g/mol. Its IUPAC name is 4-[16-(2-cyclohexyloxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate.

Molecular Properties

Compound Name4-[16-(2-cyclohexyloxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate
PubChem CID176879560
Molecular FormulaC39H37O6S-
Molecular Weight633.79 g/mol
Exact Mass633.23
IUPAC Name4-[16-(2-cyclohexyloxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate
SMILESO=C(Oc1ccc(S(=O)(=O)[O-])c2c1CCCC2)C1C2c3ccccc3C(c3ccccc32)C1c1ccccc1OC1CCCCC1
InChIInChI=1S/C39H38O6S/c40-39(45-33-22-23-34(46(41,42)43)26-15-5-4-14-25(26)33)38-36-29-18-8-6-16-27(29)35(28-17-7-9-19-30(28)36)37(38)31-20-10-11-21-32(31)44-24-12-2-1-3-13-24/h6-11,16-24,35-38H,1-5,12-15H2,(H,41,42,43)/p-1
InChIKeyWVBNDTIUCUKBOH-UHFFFAOYSA-M
XLogP7.78
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.79
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[16-(2-cyclohexyloxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[16-(2-cyclohexyloxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate?
The IUPAC name of 4-[16-(2-cyclohexyloxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate (CID 176879560) is 4-[16-(2-cyclohexyloxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate.
What is the SMILES notation for 4-[16-(2-cyclohexyloxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate?
The canonical SMILES for 4-[16-(2-cyclohexyloxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate is O=C(Oc1ccc(S(=O)(=O)[O-])c2c1CCCC2)C1C2c3ccccc3C(c3ccccc32)C1c1ccccc1OC1CCCCC1.
What is the InChIKey of 4-[16-(2-cyclohexyloxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate?
The InChIKey is WVBNDTIUCUKBOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H38O6S/c40-39(45-33-22-23-34(46(41,42)43)26-15-5-4-14-25(26)33)38-36-29-18-8-6-16-27(29)35(28-17-7-9-19-30(28)36)37(38)31-20-10-11-21-32(31)44-24-12-2-1-3-13-24/h6-11,16-24,35-38H,1-5,12-15H2,(H,41,42,43)/p-1.
What are the key properties of 4-[16-(2-cyclohexyloxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate?
4-[16-(2-cyclohexyloxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate has a molecular weight of 633.79 g/mol, XLogP of 7.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[16-(2-cyclohexyloxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate is sourced from PubChem (CID 176879560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).