(2E,4E,6E,8E)-3,7-dimethyl-1-[(2E)-penta-2,4-dienyl]sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one

C25H34O3S — CID 88833494

IUPAC(2E,4E,6E,8E)-3,7-dimethyl-1-[(2E)-penta-2,4-dienyl]sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
SMILESC=C/C=C/CS(=O)(=O)C(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C25H34O3S/c1-7-8-9-18-29(27,28)24(26)19-21(3)13-10-12-20(2)15-16-23-22(4)14-11-17-25(23,5)6/h7-10,12-13,15-16,19H,1,11,14,17-18H2,2-6H3/b9-8+,13-10+,16-15+,20-12+,21-19+
InChIKeyYTPSRKPVKUWQOS-FGGDHWPOSA-N
MW414.61 g/mol
LogP6.20
Rot. Bonds8

About (2E,4E,6E,8E)-3,7-dimethyl-1-[(2E)-penta-2,4-dienyl]sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one

(2E,4E,6E,8E)-3,7-dimethyl-1-[(2E)-penta-2,4-dienyl]sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one (PubChem CID 88833494) has the molecular formula C25H34O3S and a molecular weight of 414.61 g/mol. Its IUPAC name is (2E,4E,6E,8E)-3,7-dimethyl-1-[(2E)-penta-2,4-dienyl]sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one.

Molecular Properties

Compound Name(2E,4E,6E,8E)-3,7-dimethyl-1-[(2E)-penta-2,4-dienyl]sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
PubChem CID88833494
Molecular FormulaC25H34O3S
Molecular Weight414.61 g/mol
Exact Mass414.22
IUPAC Name(2E,4E,6E,8E)-3,7-dimethyl-1-[(2E)-penta-2,4-dienyl]sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
SMILESC=C/C=C/CS(=O)(=O)C(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C25H34O3S/c1-7-8-9-18-29(27,28)24(26)19-21(3)13-10-12-20(2)15-16-23-22(4)14-11-17-25(23,5)6/h7-10,12-13,15-16,19H,1,11,14,17-18H2,2-6H3/b9-8+,13-10+,16-15+,20-12+,21-19+
InChIKeyYTPSRKPVKUWQOS-FGGDHWPOSA-N
XLogP6.20
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.61
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-1-[(2E)-penta-2,4-dienyl]sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
The IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-1-[(2E)-penta-2,4-dienyl]sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one (CID 88833494) is (2E,4E,6E,8E)-3,7-dimethyl-1-[(2E)-penta-2,4-dienyl]sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one.
What is the SMILES notation for (2E,4E,6E,8E)-3,7-dimethyl-1-[(2E)-penta-2,4-dienyl]sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
The canonical SMILES for (2E,4E,6E,8E)-3,7-dimethyl-1-[(2E)-penta-2,4-dienyl]sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one is C=C/C=C/CS(=O)(=O)C(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of (2E,4E,6E,8E)-3,7-dimethyl-1-[(2E)-penta-2,4-dienyl]sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
The InChIKey is YTPSRKPVKUWQOS-FGGDHWPOSA-N. The full InChI is InChI=1S/C25H34O3S/c1-7-8-9-18-29(27,28)24(26)19-21(3)13-10-12-20(2)15-16-23-22(4)14-11-17-25(23,5)6/h7-10,12-13,15-16,19H,1,11,14,17-18H2,2-6H3/b9-8+,13-10+,16-15+,20-12+,21-19+.
What are the key properties of (2E,4E,6E,8E)-3,7-dimethyl-1-[(2E)-penta-2,4-dienyl]sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
(2E,4E,6E,8E)-3,7-dimethyl-1-[(2E)-penta-2,4-dienyl]sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one has a molecular weight of 414.61 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-3,7-dimethyl-1-[(2E)-penta-2,4-dienyl]sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one is sourced from PubChem (CID 88833494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).