[(10Z,14E)-2,6,14-trimethyl-7-(4-methylphenyl)sulfonyl-16-phenylmethoxy-10-(phenylmethoxymethyl)hexadeca-2,10,14-trien-6-yl] acetate

C43H56O6S — CID 11146893

IUPAC[(10Z,14E)-2,6,14-trimethyl-7-(4-methylphenyl)sulfonyl-16-phenylmethoxy-10-(phenylmethoxymethyl)hexadeca-2,10,14-trien-6-yl] acetate
SMILESCC(=O)OC(C)(CCC=C(C)C)C(CC/C(=C/CC/C(C)=C/COCc1ccccc1)COCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C43H56O6S/c1-34(2)15-14-29-43(6,49-37(5)44)42(50(45,46)41-25-22-36(4)23-26-41)27-24-40(33-48-32-39-19-11-8-12-20-39)21-13-16-35(3)28-30-47-31-38-17-9-7-10-18-38/h7-12,15,17-23,25-26,28,42H,13-14,16,24,27,29-33H2,1-6H3/b35-28+,40-21-
InChIKeyWSYDCEXUSXDWRP-ZPLKTSGWSA-N
MW700.98 g/mol
LogP10.07
Rot. Bonds21

About [(10Z,14E)-2,6,14-trimethyl-7-(4-methylphenyl)sulfonyl-16-phenylmethoxy-10-(phenylmethoxymethyl)hexadeca-2,10,14-trien-6-yl] acetate

[(10Z,14E)-2,6,14-trimethyl-7-(4-methylphenyl)sulfonyl-16-phenylmethoxy-10-(phenylmethoxymethyl)hexadeca-2,10,14-trien-6-yl] acetate (PubChem CID 11146893) has the molecular formula C43H56O6S and a molecular weight of 700.98 g/mol. Its IUPAC name is [(10Z,14E)-2,6,14-trimethyl-7-(4-methylphenyl)sulfonyl-16-phenylmethoxy-10-(phenylmethoxymethyl)hexadeca-2,10,14-trien-6-yl] acetate.

Molecular Properties

Compound Name[(10Z,14E)-2,6,14-trimethyl-7-(4-methylphenyl)sulfonyl-16-phenylmethoxy-10-(phenylmethoxymethyl)hexadeca-2,10,14-trien-6-yl] acetate
PubChem CID11146893
Molecular FormulaC43H56O6S
Molecular Weight700.98 g/mol
Exact Mass700.38
IUPAC Name[(10Z,14E)-2,6,14-trimethyl-7-(4-methylphenyl)sulfonyl-16-phenylmethoxy-10-(phenylmethoxymethyl)hexadeca-2,10,14-trien-6-yl] acetate
SMILESCC(=O)OC(C)(CCC=C(C)C)C(CC/C(=C/CC/C(C)=C/COCc1ccccc1)COCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C43H56O6S/c1-34(2)15-14-29-43(6,49-37(5)44)42(50(45,46)41-25-22-36(4)23-26-41)27-24-40(33-48-32-39-19-11-8-12-20-39)21-13-16-35(3)28-30-47-31-38-17-9-7-10-18-38/h7-12,15,17-23,25-26,28,42H,13-14,16,24,27,29-33H2,1-6H3/b35-28+,40-21-
InChIKeyWSYDCEXUSXDWRP-ZPLKTSGWSA-N
XLogP10.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.98
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(10Z,14E)-2,6,14-trimethyl-7-(4-methylphenyl)sulfonyl-16-phenylmethoxy-10-(phenylmethoxymethyl)hexadeca-2,10,14-trien-6-yl] acetate?
The IUPAC name of [(10Z,14E)-2,6,14-trimethyl-7-(4-methylphenyl)sulfonyl-16-phenylmethoxy-10-(phenylmethoxymethyl)hexadeca-2,10,14-trien-6-yl] acetate (CID 11146893) is [(10Z,14E)-2,6,14-trimethyl-7-(4-methylphenyl)sulfonyl-16-phenylmethoxy-10-(phenylmethoxymethyl)hexadeca-2,10,14-trien-6-yl] acetate.
What is the SMILES notation for [(10Z,14E)-2,6,14-trimethyl-7-(4-methylphenyl)sulfonyl-16-phenylmethoxy-10-(phenylmethoxymethyl)hexadeca-2,10,14-trien-6-yl] acetate?
The canonical SMILES for [(10Z,14E)-2,6,14-trimethyl-7-(4-methylphenyl)sulfonyl-16-phenylmethoxy-10-(phenylmethoxymethyl)hexadeca-2,10,14-trien-6-yl] acetate is CC(=O)OC(C)(CCC=C(C)C)C(CC/C(=C/CC/C(C)=C/COCc1ccccc1)COCc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(10Z,14E)-2,6,14-trimethyl-7-(4-methylphenyl)sulfonyl-16-phenylmethoxy-10-(phenylmethoxymethyl)hexadeca-2,10,14-trien-6-yl] acetate?
The InChIKey is WSYDCEXUSXDWRP-ZPLKTSGWSA-N. The full InChI is InChI=1S/C43H56O6S/c1-34(2)15-14-29-43(6,49-37(5)44)42(50(45,46)41-25-22-36(4)23-26-41)27-24-40(33-48-32-39-19-11-8-12-20-39)21-13-16-35(3)28-30-47-31-38-17-9-7-10-18-38/h7-12,15,17-23,25-26,28,42H,13-14,16,24,27,29-33H2,1-6H3/b35-28+,40-21-.
What are the key properties of [(10Z,14E)-2,6,14-trimethyl-7-(4-methylphenyl)sulfonyl-16-phenylmethoxy-10-(phenylmethoxymethyl)hexadeca-2,10,14-trien-6-yl] acetate?
[(10Z,14E)-2,6,14-trimethyl-7-(4-methylphenyl)sulfonyl-16-phenylmethoxy-10-(phenylmethoxymethyl)hexadeca-2,10,14-trien-6-yl] acetate has a molecular weight of 700.98 g/mol, XLogP of 10.07, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(10Z,14E)-2,6,14-trimethyl-7-(4-methylphenyl)sulfonyl-16-phenylmethoxy-10-(phenylmethoxymethyl)hexadeca-2,10,14-trien-6-yl] acetate is sourced from PubChem (CID 11146893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).