[(1E,3E,5E,7E,11E,13E,15E,17E)-10-(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaen-9-yl] acetate

C48H64O4S — CID 19839155

IUPAC[(1E,3E,5E,7E,11E,13E,15E,17E)-10-(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaen-9-yl] acetate
SMILESCC(=O)OC(/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C(/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C48H64O4S/c1-35(27-29-43-39(5)23-17-31-47(43,8)9)19-15-21-37(3)33-45(52-41(7)49)46(53(50,51)42-25-13-12-14-26-42)34-38(4)22-16-20-36(2)28-30-44-40(6)24-18-32-48(44,10)11/h12-16,19-22,25-30,33-34,45-46H,17-18,23-24,31-32H2,1-11H3/b21-15+,22-16+,29-27+,30-28+,35-19+,36-20+,37-33+,38-34+
InChIKeyPVZQBVTXDRAPPL-NGANDMTGSA-N
MW737.10 g/mol
LogP12.82
Rot. Bonds14

About [(1E,3E,5E,7E,11E,13E,15E,17E)-10-(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaen-9-yl] acetate

[(1E,3E,5E,7E,11E,13E,15E,17E)-10-(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaen-9-yl] acetate (PubChem CID 19839155) has the molecular formula C48H64O4S and a molecular weight of 737.10 g/mol. Its IUPAC name is [(1E,3E,5E,7E,11E,13E,15E,17E)-10-(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaen-9-yl] acetate.

Molecular Properties

Compound Name[(1E,3E,5E,7E,11E,13E,15E,17E)-10-(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaen-9-yl] acetate
PubChem CID19839155
Molecular FormulaC48H64O4S
Molecular Weight737.10 g/mol
Exact Mass736.45
IUPAC Name[(1E,3E,5E,7E,11E,13E,15E,17E)-10-(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaen-9-yl] acetate
SMILESCC(=O)OC(/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C(/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C48H64O4S/c1-35(27-29-43-39(5)23-17-31-47(43,8)9)19-15-21-37(3)33-45(52-41(7)49)46(53(50,51)42-25-13-12-14-26-42)34-38(4)22-16-20-36(2)28-30-44-40(6)24-18-32-48(44,10)11/h12-16,19-22,25-30,33-34,45-46H,17-18,23-24,31-32H2,1-11H3/b21-15+,22-16+,29-27+,30-28+,35-19+,36-20+,37-33+,38-34+
InChIKeyPVZQBVTXDRAPPL-NGANDMTGSA-N
XLogP12.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.10
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1E,3E,5E,7E,11E,13E,15E,17E)-10-(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaen-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1E,3E,5E,7E,11E,13E,15E,17E)-10-(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaen-9-yl] acetate?
The IUPAC name of [(1E,3E,5E,7E,11E,13E,15E,17E)-10-(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaen-9-yl] acetate (CID 19839155) is [(1E,3E,5E,7E,11E,13E,15E,17E)-10-(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaen-9-yl] acetate.
What is the SMILES notation for [(1E,3E,5E,7E,11E,13E,15E,17E)-10-(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaen-9-yl] acetate?
The canonical SMILES for [(1E,3E,5E,7E,11E,13E,15E,17E)-10-(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaen-9-yl] acetate is CC(=O)OC(/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C(/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(1E,3E,5E,7E,11E,13E,15E,17E)-10-(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaen-9-yl] acetate?
The InChIKey is PVZQBVTXDRAPPL-NGANDMTGSA-N. The full InChI is InChI=1S/C48H64O4S/c1-35(27-29-43-39(5)23-17-31-47(43,8)9)19-15-21-37(3)33-45(52-41(7)49)46(53(50,51)42-25-13-12-14-26-42)34-38(4)22-16-20-36(2)28-30-44-40(6)24-18-32-48(44,10)11/h12-16,19-22,25-30,33-34,45-46H,17-18,23-24,31-32H2,1-11H3/b21-15+,22-16+,29-27+,30-28+,35-19+,36-20+,37-33+,38-34+.
What are the key properties of [(1E,3E,5E,7E,11E,13E,15E,17E)-10-(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaen-9-yl] acetate?
[(1E,3E,5E,7E,11E,13E,15E,17E)-10-(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaen-9-yl] acetate has a molecular weight of 737.10 g/mol, XLogP of 12.82, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E,5E,7E,11E,13E,15E,17E)-10-(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaen-9-yl] acetate is sourced from PubChem (CID 19839155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).