(3E,5E,7E,9Z)-6-ethenyl-7-ethyl-3-[(3E,5E)-6-[(3E,5E)-6-methoxyocta-1,3,5,7-tetraen-3-yl]sulfonylocta-1,3,5,7-tetraen-3-yl]oxydodeca-1,3,5,7,9-pentaene

C33H40O4S — CID 146397585

IUPAC(3E,5E,7E,9Z)-6-ethenyl-7-ethyl-3-[(3E,5E)-6-[(3E,5E)-6-methoxyocta-1,3,5,7-tetraen-3-yl]sulfonylocta-1,3,5,7-tetraen-3-yl]oxydodeca-1,3,5,7,9-pentaene
SMILESC=C/C(=C\C=C(/C=C)S(=O)(=O)/C(C=C)=C/C=C(\C=C)O/C(C=C)=C/C=C(C=C)/C(=C/C=C\CC)CC)OC
InChIInChI=1S/C33H40O4S/c1-10-18-19-20-27(11-2)28(12-3)21-22-30(14-5)37-31(15-6)24-26-33(17-8)38(34,35)32(16-7)25-23-29(13-4)36-9/h12-26H,3-8,10-11H2,1-2,9H3/b19-18-,27-20+,28-21+,29-23+,30-22+,31-24+,32-25+,33-26+
InChIKeyOOJOROXJSXNLES-STSNHNOMSA-N
MW532.75 g/mol
LogP8.83
Rot. Bonds18

About (3E,5E,7E,9Z)-6-ethenyl-7-ethyl-3-[(3E,5E)-6-[(3E,5E)-6-methoxyocta-1,3,5,7-tetraen-3-yl]sulfonylocta-1,3,5,7-tetraen-3-yl]oxydodeca-1,3,5,7,9-pentaene

(3E,5E,7E,9Z)-6-ethenyl-7-ethyl-3-[(3E,5E)-6-[(3E,5E)-6-methoxyocta-1,3,5,7-tetraen-3-yl]sulfonylocta-1,3,5,7-tetraen-3-yl]oxydodeca-1,3,5,7,9-pentaene (PubChem CID 146397585) has the molecular formula C33H40O4S and a molecular weight of 532.75 g/mol. Its IUPAC name is (3E,5E,7E,9Z)-6-ethenyl-7-ethyl-3-[(3E,5E)-6-[(3E,5E)-6-methoxyocta-1,3,5,7-tetraen-3-yl]sulfonylocta-1,3,5,7-tetraen-3-yl]oxydodeca-1,3,5,7,9-pentaene.

Molecular Properties

Compound Name(3E,5E,7E,9Z)-6-ethenyl-7-ethyl-3-[(3E,5E)-6-[(3E,5E)-6-methoxyocta-1,3,5,7-tetraen-3-yl]sulfonylocta-1,3,5,7-tetraen-3-yl]oxydodeca-1,3,5,7,9-pentaene
PubChem CID146397585
Molecular FormulaC33H40O4S
Molecular Weight532.75 g/mol
Exact Mass532.26
IUPAC Name(3E,5E,7E,9Z)-6-ethenyl-7-ethyl-3-[(3E,5E)-6-[(3E,5E)-6-methoxyocta-1,3,5,7-tetraen-3-yl]sulfonylocta-1,3,5,7-tetraen-3-yl]oxydodeca-1,3,5,7,9-pentaene
SMILESC=C/C(=C\C=C(/C=C)S(=O)(=O)/C(C=C)=C/C=C(\C=C)O/C(C=C)=C/C=C(C=C)/C(=C/C=C\CC)CC)OC
InChIInChI=1S/C33H40O4S/c1-10-18-19-20-27(11-2)28(12-3)21-22-30(14-5)37-31(15-6)24-26-33(17-8)38(34,35)32(16-7)25-23-29(13-4)36-9/h12-26H,3-8,10-11H2,1-2,9H3/b19-18-,27-20+,28-21+,29-23+,30-22+,31-24+,32-25+,33-26+
InChIKeyOOJOROXJSXNLES-STSNHNOMSA-N
XLogP8.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.75
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E,5E,7E,9Z)-6-ethenyl-7-ethyl-3-[(3E,5E)-6-[(3E,5E)-6-methoxyocta-1,3,5,7-tetraen-3-yl]sulfonylocta-1,3,5,7-tetraen-3-yl]oxydodeca-1,3,5,7,9-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,9Z)-6-ethenyl-7-ethyl-3-[(3E,5E)-6-[(3E,5E)-6-methoxyocta-1,3,5,7-tetraen-3-yl]sulfonylocta-1,3,5,7-tetraen-3-yl]oxydodeca-1,3,5,7,9-pentaene?
The IUPAC name of (3E,5E,7E,9Z)-6-ethenyl-7-ethyl-3-[(3E,5E)-6-[(3E,5E)-6-methoxyocta-1,3,5,7-tetraen-3-yl]sulfonylocta-1,3,5,7-tetraen-3-yl]oxydodeca-1,3,5,7,9-pentaene (CID 146397585) is (3E,5E,7E,9Z)-6-ethenyl-7-ethyl-3-[(3E,5E)-6-[(3E,5E)-6-methoxyocta-1,3,5,7-tetraen-3-yl]sulfonylocta-1,3,5,7-tetraen-3-yl]oxydodeca-1,3,5,7,9-pentaene.
What is the SMILES notation for (3E,5E,7E,9Z)-6-ethenyl-7-ethyl-3-[(3E,5E)-6-[(3E,5E)-6-methoxyocta-1,3,5,7-tetraen-3-yl]sulfonylocta-1,3,5,7-tetraen-3-yl]oxydodeca-1,3,5,7,9-pentaene?
The canonical SMILES for (3E,5E,7E,9Z)-6-ethenyl-7-ethyl-3-[(3E,5E)-6-[(3E,5E)-6-methoxyocta-1,3,5,7-tetraen-3-yl]sulfonylocta-1,3,5,7-tetraen-3-yl]oxydodeca-1,3,5,7,9-pentaene is C=C/C(=C\C=C(/C=C)S(=O)(=O)/C(C=C)=C/C=C(\C=C)O/C(C=C)=C/C=C(C=C)/C(=C/C=C\CC)CC)OC.
What is the InChIKey of (3E,5E,7E,9Z)-6-ethenyl-7-ethyl-3-[(3E,5E)-6-[(3E,5E)-6-methoxyocta-1,3,5,7-tetraen-3-yl]sulfonylocta-1,3,5,7-tetraen-3-yl]oxydodeca-1,3,5,7,9-pentaene?
The InChIKey is OOJOROXJSXNLES-STSNHNOMSA-N. The full InChI is InChI=1S/C33H40O4S/c1-10-18-19-20-27(11-2)28(12-3)21-22-30(14-5)37-31(15-6)24-26-33(17-8)38(34,35)32(16-7)25-23-29(13-4)36-9/h12-26H,3-8,10-11H2,1-2,9H3/b19-18-,27-20+,28-21+,29-23+,30-22+,31-24+,32-25+,33-26+.
What are the key properties of (3E,5E,7E,9Z)-6-ethenyl-7-ethyl-3-[(3E,5E)-6-[(3E,5E)-6-methoxyocta-1,3,5,7-tetraen-3-yl]sulfonylocta-1,3,5,7-tetraen-3-yl]oxydodeca-1,3,5,7,9-pentaene?
(3E,5E,7E,9Z)-6-ethenyl-7-ethyl-3-[(3E,5E)-6-[(3E,5E)-6-methoxyocta-1,3,5,7-tetraen-3-yl]sulfonylocta-1,3,5,7-tetraen-3-yl]oxydodeca-1,3,5,7,9-pentaene has a molecular weight of 532.75 g/mol, XLogP of 8.83, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,9Z)-6-ethenyl-7-ethyl-3-[(3E,5E)-6-[(3E,5E)-6-methoxyocta-1,3,5,7-tetraen-3-yl]sulfonylocta-1,3,5,7-tetraen-3-yl]oxydodeca-1,3,5,7,9-pentaene is sourced from PubChem (CID 146397585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).