[(3E,7E,9E,11E,13E,15E,17E)-2-(1-ethoxyethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,9,11,13,15,17-heptaenyl]sulfonylbenzene

C50H72O4S — CID 10865600

IUPAC[(3E,7E,9E,11E,13E,15E,17E)-2-(1-ethoxyethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,9,11,13,15,17-heptaenyl]sulfonylbenzene
SMILESCCOC(C)OC(/C(C)=C/CC/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C50H72O4S/c1-13-53-43(8)54-47(48(46-41(6)30-22-36-50(46,11)12)55(51,52)44-31-15-14-16-32-44)42(7)28-20-27-38(3)24-18-17-23-37(2)25-19-26-39(4)33-34-45-40(5)29-21-35-49(45,9)10/h14-19,23-26,28,31-34,43,47-48H,13,20-22,27,29-30,35-36H2,1-12H3/b18-17+,25-19+,34-33+,37-23+,38-24+,39-26+,42-28+
InChIKeyTVLHJOPHMPUMSK-GDPXXNFISA-N
MW769.19 g/mol
LogP13.88
Rot. Bonds18

About [(3E,7E,9E,11E,13E,15E,17E)-2-(1-ethoxyethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,9,11,13,15,17-heptaenyl]sulfonylbenzene

[(3E,7E,9E,11E,13E,15E,17E)-2-(1-ethoxyethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,9,11,13,15,17-heptaenyl]sulfonylbenzene (PubChem CID 10865600) has the molecular formula C50H72O4S and a molecular weight of 769.19 g/mol. Its IUPAC name is [(3E,7E,9E,11E,13E,15E,17E)-2-(1-ethoxyethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,9,11,13,15,17-heptaenyl]sulfonylbenzene.

Molecular Properties

Compound Name[(3E,7E,9E,11E,13E,15E,17E)-2-(1-ethoxyethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,9,11,13,15,17-heptaenyl]sulfonylbenzene
PubChem CID10865600
Molecular FormulaC50H72O4S
Molecular Weight769.19 g/mol
Exact Mass768.52
IUPAC Name[(3E,7E,9E,11E,13E,15E,17E)-2-(1-ethoxyethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,9,11,13,15,17-heptaenyl]sulfonylbenzene
SMILESCCOC(C)OC(/C(C)=C/CC/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C50H72O4S/c1-13-53-43(8)54-47(48(46-41(6)30-22-36-50(46,11)12)55(51,52)44-31-15-14-16-32-44)42(7)28-20-27-38(3)24-18-17-23-37(2)25-19-26-39(4)33-34-45-40(5)29-21-35-49(45,9)10/h14-19,23-26,28,31-34,43,47-48H,13,20-22,27,29-30,35-36H2,1-12H3/b18-17+,25-19+,34-33+,37-23+,38-24+,39-26+,42-28+
InChIKeyTVLHJOPHMPUMSK-GDPXXNFISA-N
XLogP13.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.19
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3E,7E,9E,11E,13E,15E,17E)-2-(1-ethoxyethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,9,11,13,15,17-heptaenyl]sulfonylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1E,3E,9E,15E,17E)-14-(benzenesulfonyl)-6,13-bis(methoxymethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,9,15,17-pentaen-5-yl]sulfonylbenzene
CID 11578859
methyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienoate
CID 13265407
[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
CID 15614577
8-Phenylsulfonylgeranylfarnesol tetrahydropyranyl ether
CID 129820394
[(2S,4aS,7R)-7-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate
CID 132521797
trimethyl(2-((((3E,7E,10R,11S,12R)-4,8,11,12-tetramethyl-15-methylene-10-(phenylsulfonyl)bicyclo[9.3.1]pentadeca-1(14),3,7-trien-2-yl)oxy)methoxy)ethyl)silane
CID 133083315
(9E,13E)-8-((4R,5S)-4,5-dimethyl-6-methylene-5-((phenylsulfonyl)methyl)cyclohex-1-en-1-yl)-2,2,10,14,17,17,18,18-octamethyl-5,7,16-trioxa-2,17-disilanonadeca-9,13-diene
CID 133083318
[(1S,6S,7S)-8-(benzenesulfonyl)-6,7-dimethoxy-1-(2-methoxyethoxymethoxy)octyl]benzene
CID 134886622
[(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate
CID 134887138
[(1E,3E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene
CID 134887181
[(E)-9-(benzenesulfonyl)-8-(1-ethoxyethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate
CID 134887243
[(E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate
CID 134887452

Frequently Asked Questions

What is the IUPAC name of [(3E,7E,9E,11E,13E,15E,17E)-2-(1-ethoxyethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,9,11,13,15,17-heptaenyl]sulfonylbenzene?
The IUPAC name of [(3E,7E,9E,11E,13E,15E,17E)-2-(1-ethoxyethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,9,11,13,15,17-heptaenyl]sulfonylbenzene (CID 10865600) is [(3E,7E,9E,11E,13E,15E,17E)-2-(1-ethoxyethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,9,11,13,15,17-heptaenyl]sulfonylbenzene.
What is the SMILES notation for [(3E,7E,9E,11E,13E,15E,17E)-2-(1-ethoxyethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,9,11,13,15,17-heptaenyl]sulfonylbenzene?
The canonical SMILES for [(3E,7E,9E,11E,13E,15E,17E)-2-(1-ethoxyethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,9,11,13,15,17-heptaenyl]sulfonylbenzene is CCOC(C)OC(/C(C)=C/CC/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(3E,7E,9E,11E,13E,15E,17E)-2-(1-ethoxyethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,9,11,13,15,17-heptaenyl]sulfonylbenzene?
The InChIKey is TVLHJOPHMPUMSK-GDPXXNFISA-N. The full InChI is InChI=1S/C50H72O4S/c1-13-53-43(8)54-47(48(46-41(6)30-22-36-50(46,11)12)55(51,52)44-31-15-14-16-32-44)42(7)28-20-27-38(3)24-18-17-23-37(2)25-19-26-39(4)33-34-45-40(5)29-21-35-49(45,9)10/h14-19,23-26,28,31-34,43,47-48H,13,20-22,27,29-30,35-36H2,1-12H3/b18-17+,25-19+,34-33+,37-23+,38-24+,39-26+,42-28+.
What are the key properties of [(3E,7E,9E,11E,13E,15E,17E)-2-(1-ethoxyethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,9,11,13,15,17-heptaenyl]sulfonylbenzene?
[(3E,7E,9E,11E,13E,15E,17E)-2-(1-ethoxyethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,9,11,13,15,17-heptaenyl]sulfonylbenzene has a molecular weight of 769.19 g/mol, XLogP of 13.88, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,7E,9E,11E,13E,15E,17E)-2-(1-ethoxyethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,9,11,13,15,17-heptaenyl]sulfonylbenzene is sourced from PubChem (CID 10865600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).