[(2E,6E,10E,14E)-9-(benzenesulfonyl)-3,7,11,15-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraenyl] acetate

C33H48O6S — CID 11376580

IUPAC[(2E,6E,10E,14E)-9-(benzenesulfonyl)-3,7,11,15-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraenyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)CC/C=C(\C)COC1CCCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H48O6S/c1-26(20-22-37-30(5)34)13-11-14-27(2)23-32(40(35,36)31-17-7-6-8-18-31)24-28(3)15-12-16-29(4)25-39-33-19-9-10-21-38-33/h6-8,14,16-18,20,24,32-33H,9-13,15,19,21-23,25H2,1-5H3/b26-20+,27-14+,28-24+,29-16+
InChIKeyPPGNODLCCIAWSR-YIRDZQDBSA-N
MW572.81 g/mol
LogP7.67
Rot. Bonds16

About [(2E,6E,10E,14E)-9-(benzenesulfonyl)-3,7,11,15-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraenyl] acetate

[(2E,6E,10E,14E)-9-(benzenesulfonyl)-3,7,11,15-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraenyl] acetate (PubChem CID 11376580) has the molecular formula C33H48O6S and a molecular weight of 572.81 g/mol. Its IUPAC name is [(2E,6E,10E,14E)-9-(benzenesulfonyl)-3,7,11,15-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraenyl] acetate.

Molecular Properties

Compound Name[(2E,6E,10E,14E)-9-(benzenesulfonyl)-3,7,11,15-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraenyl] acetate
PubChem CID11376580
Molecular FormulaC33H48O6S
Molecular Weight572.81 g/mol
Exact Mass572.32
IUPAC Name[(2E,6E,10E,14E)-9-(benzenesulfonyl)-3,7,11,15-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraenyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)CC/C=C(\C)COC1CCCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H48O6S/c1-26(20-22-37-30(5)34)13-11-14-27(2)23-32(40(35,36)31-17-7-6-8-18-31)24-28(3)15-12-16-29(4)25-39-33-19-9-10-21-38-33/h6-8,14,16-18,20,24,32-33H,9-13,15,19,21-23,25H2,1-5H3/b26-20+,27-14+,28-24+,29-16+
InChIKeyPPGNODLCCIAWSR-YIRDZQDBSA-N
XLogP7.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.81
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,6E,10E,14E)-9-(benzenesulfonyl)-3,7,11,15-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraenyl] acetate?
The IUPAC name of [(2E,6E,10E,14E)-9-(benzenesulfonyl)-3,7,11,15-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraenyl] acetate (CID 11376580) is [(2E,6E,10E,14E)-9-(benzenesulfonyl)-3,7,11,15-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraenyl] acetate.
What is the SMILES notation for [(2E,6E,10E,14E)-9-(benzenesulfonyl)-3,7,11,15-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraenyl] acetate?
The canonical SMILES for [(2E,6E,10E,14E)-9-(benzenesulfonyl)-3,7,11,15-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraenyl] acetate is CC(=O)OC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)CC/C=C(\C)COC1CCCCO1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(2E,6E,10E,14E)-9-(benzenesulfonyl)-3,7,11,15-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraenyl] acetate?
The InChIKey is PPGNODLCCIAWSR-YIRDZQDBSA-N. The full InChI is InChI=1S/C33H48O6S/c1-26(20-22-37-30(5)34)13-11-14-27(2)23-32(40(35,36)31-17-7-6-8-18-31)24-28(3)15-12-16-29(4)25-39-33-19-9-10-21-38-33/h6-8,14,16-18,20,24,32-33H,9-13,15,19,21-23,25H2,1-5H3/b26-20+,27-14+,28-24+,29-16+.
What are the key properties of [(2E,6E,10E,14E)-9-(benzenesulfonyl)-3,7,11,15-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraenyl] acetate?
[(2E,6E,10E,14E)-9-(benzenesulfonyl)-3,7,11,15-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraenyl] acetate has a molecular weight of 572.81 g/mol, XLogP of 7.67, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E,10E,14E)-9-(benzenesulfonyl)-3,7,11,15-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraenyl] acetate is sourced from PubChem (CID 11376580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).