6,6-dimethyl-1-methylphosphanyloxy-3-(8,8,8-trifluoro-2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbaldehyde

C26H36F3O3P — CID 156750500

IUPAC6,6-dimethyl-1-methylphosphanyloxy-3-(8,8,8-trifluoro-2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbaldehyde
SMILESCPOc1cc(C(C)(C)CCCCCC(F)(F)F)cc2c1C1CC(C=O)=CCC1C(C)(C)O2
InChIInChI=1S/C26H36F3O3P/c1-24(2,11-7-6-8-12-26(27,28)29)18-14-21-23(22(15-18)32-33-5)19-13-17(16-30)9-10-20(19)25(3,4)31-21/h9,14-16,19-20,33H,6-8,10-13H2,1-5H3
InChIKeyJETXKYQGVCYULC-UHFFFAOYSA-N
MW484.54 g/mol
LogP7.87
Rot. Bonds9

About 6,6-dimethyl-1-methylphosphanyloxy-3-(8,8,8-trifluoro-2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbaldehyde

6,6-dimethyl-1-methylphosphanyloxy-3-(8,8,8-trifluoro-2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbaldehyde (PubChem CID 156750500) has the molecular formula C26H36F3O3P and a molecular weight of 484.54 g/mol. Its IUPAC name is 6,6-dimethyl-1-methylphosphanyloxy-3-(8,8,8-trifluoro-2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbaldehyde.

Molecular Properties

Compound Name6,6-dimethyl-1-methylphosphanyloxy-3-(8,8,8-trifluoro-2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbaldehyde
PubChem CID156750500
Molecular FormulaC26H36F3O3P
Molecular Weight484.54 g/mol
Exact Mass484.24
IUPAC Name6,6-dimethyl-1-methylphosphanyloxy-3-(8,8,8-trifluoro-2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbaldehyde
SMILESCPOc1cc(C(C)(C)CCCCCC(F)(F)F)cc2c1C1CC(C=O)=CCC1C(C)(C)O2
InChIInChI=1S/C26H36F3O3P/c1-24(2,11-7-6-8-12-26(27,28)29)18-14-21-23(22(15-18)32-33-5)19-13-17(16-30)9-10-20(19)25(3,4)31-21/h9,14-16,19-20,33H,6-8,10-13H2,1-5H3
InChIKeyJETXKYQGVCYULC-UHFFFAOYSA-N
XLogP7.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1-methylphosphanyloxy-3-(8,8,8-trifluoro-2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbaldehyde?
The IUPAC name of 6,6-dimethyl-1-methylphosphanyloxy-3-(8,8,8-trifluoro-2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbaldehyde (CID 156750500) is 6,6-dimethyl-1-methylphosphanyloxy-3-(8,8,8-trifluoro-2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbaldehyde.
What is the SMILES notation for 6,6-dimethyl-1-methylphosphanyloxy-3-(8,8,8-trifluoro-2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbaldehyde?
The canonical SMILES for 6,6-dimethyl-1-methylphosphanyloxy-3-(8,8,8-trifluoro-2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbaldehyde is CPOc1cc(C(C)(C)CCCCCC(F)(F)F)cc2c1C1CC(C=O)=CCC1C(C)(C)O2.
What is the InChIKey of 6,6-dimethyl-1-methylphosphanyloxy-3-(8,8,8-trifluoro-2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbaldehyde?
The InChIKey is JETXKYQGVCYULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3O3P/c1-24(2,11-7-6-8-12-26(27,28)29)18-14-21-23(22(15-18)32-33-5)19-13-17(16-30)9-10-20(19)25(3,4)31-21/h9,14-16,19-20,33H,6-8,10-13H2,1-5H3.
What are the key properties of 6,6-dimethyl-1-methylphosphanyloxy-3-(8,8,8-trifluoro-2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbaldehyde?
6,6-dimethyl-1-methylphosphanyloxy-3-(8,8,8-trifluoro-2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbaldehyde has a molecular weight of 484.54 g/mol, XLogP of 7.87, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1-methylphosphanyloxy-3-(8,8,8-trifluoro-2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbaldehyde is sourced from PubChem (CID 156750500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).