2-[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienoxy]oxane

C31H46O4S — CID 25180395

IUPAC2-[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienoxy]oxane
SMILESCC1=CCC[C@@H](C)[C@]1(C)C(C/C(C)=C/CC/C(C)=C/COC1CCCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H46O4S/c1-24(20-22-35-30-19-9-10-21-34-30)13-11-14-25(2)23-29(31(5)26(3)15-12-16-27(31)4)36(32,33)28-17-7-6-8-18-28/h6-8,14-15,17-18,20,27,29-30H,9-13,16,19,21-23H2,1-5H3/b24-20+,25-14+/t27-,29?,30?,31-/m1/s1
InChIKeyCPPZJDDBBIQQNK-RHTNGVAASA-N
MW514.77 g/mol
LogP7.82
Rot. Bonds11

About 2-[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienoxy]oxane

2-[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienoxy]oxane (PubChem CID 25180395) has the molecular formula C31H46O4S and a molecular weight of 514.77 g/mol. Its IUPAC name is 2-[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienoxy]oxane.

Molecular Properties

Compound Name2-[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienoxy]oxane
PubChem CID25180395
Molecular FormulaC31H46O4S
Molecular Weight514.77 g/mol
Exact Mass514.31
IUPAC Name2-[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienoxy]oxane
SMILESCC1=CCC[C@@H](C)[C@]1(C)C(C/C(C)=C/CC/C(C)=C/COC1CCCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H46O4S/c1-24(20-22-35-30-19-9-10-21-34-30)13-11-14-25(2)23-29(31(5)26(3)15-12-16-27(31)4)36(32,33)28-17-7-6-8-18-28/h6-8,14-15,17-18,20,27,29-30H,9-13,16,19,21-23H2,1-5H3/b24-20+,25-14+/t27-,29?,30?,31-/m1/s1
InChIKeyCPPZJDDBBIQQNK-RHTNGVAASA-N
XLogP7.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.77
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienoxy]oxane?
The IUPAC name of 2-[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienoxy]oxane (CID 25180395) is 2-[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienoxy]oxane.
What is the SMILES notation for 2-[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienoxy]oxane?
The canonical SMILES for 2-[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienoxy]oxane is CC1=CCC[C@@H](C)[C@]1(C)C(C/C(C)=C/CC/C(C)=C/COC1CCCCO1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienoxy]oxane?
The InChIKey is CPPZJDDBBIQQNK-RHTNGVAASA-N. The full InChI is InChI=1S/C31H46O4S/c1-24(20-22-35-30-19-9-10-21-34-30)13-11-14-25(2)23-29(31(5)26(3)15-12-16-27(31)4)36(32,33)28-17-7-6-8-18-28/h6-8,14-15,17-18,20,27,29-30H,9-13,16,19,21-23H2,1-5H3/b24-20+,25-14+/t27-,29?,30?,31-/m1/s1.
What are the key properties of 2-[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienoxy]oxane?
2-[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienoxy]oxane has a molecular weight of 514.77 g/mol, XLogP of 7.82, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienoxy]oxane is sourced from PubChem (CID 25180395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).