(1S,4R,6S,7R)-8-diethoxyphosphoryl-9-[2-(trifluoromethyl)phenyl]tetracyclo[4.3.0.02,4.03,7]non-8-ene

C20H22F3O3P — CID 53475190

IUPAC(1S,4R,6S,7R)-8-diethoxyphosphoryl-9-[2-(trifluoromethyl)phenyl]tetracyclo[4.3.0.02,4.03,7]non-8-ene
SMILESCCOP(=O)(OCC)C1=C(c2ccccc2C(F)(F)F)[C@@H]2C3C4C[C@@H]2[C@@H]1C43
InChIInChI=1S/C20H22F3O3P/c1-3-25-27(24,26-4-2)19-17(10-7-5-6-8-13(10)20(21,22)23)16-12-9-11-14(16)15(11)18(12)19/h5-8,11-12,14-16,18H,3-4,9H2,1-2H3/t11?,12-,14?,15?,16-,18+/m0/s1
InChIKeySZELBVZXTCZKLV-VKTAKDFASA-N
MW398.36 g/mol
LogP5.82
Rot. Bonds6

About (1S,4R,6S,7R)-8-diethoxyphosphoryl-9-[2-(trifluoromethyl)phenyl]tetracyclo[4.3.0.02,4.03,7]non-8-ene

(1S,4R,6S,7R)-8-diethoxyphosphoryl-9-[2-(trifluoromethyl)phenyl]tetracyclo[4.3.0.02,4.03,7]non-8-ene (PubChem CID 53475190) has the molecular formula C20H22F3O3P and a molecular weight of 398.36 g/mol. Its IUPAC name is (1S,4R,6S,7R)-8-diethoxyphosphoryl-9-[2-(trifluoromethyl)phenyl]tetracyclo[4.3.0.02,4.03,7]non-8-ene.

Molecular Properties

Compound Name(1S,4R,6S,7R)-8-diethoxyphosphoryl-9-[2-(trifluoromethyl)phenyl]tetracyclo[4.3.0.02,4.03,7]non-8-ene
PubChem CID53475190
Molecular FormulaC20H22F3O3P
Molecular Weight398.36 g/mol
Exact Mass398.13
IUPAC Name(1S,4R,6S,7R)-8-diethoxyphosphoryl-9-[2-(trifluoromethyl)phenyl]tetracyclo[4.3.0.02,4.03,7]non-8-ene
SMILESCCOP(=O)(OCC)C1=C(c2ccccc2C(F)(F)F)[C@@H]2C3C4C[C@@H]2[C@@H]1C43
InChIInChI=1S/C20H22F3O3P/c1-3-25-27(24,26-4-2)19-17(10-7-5-6-8-13(10)20(21,22)23)16-12-9-11-14(16)15(11)18(12)19/h5-8,11-12,14-16,18H,3-4,9H2,1-2H3/t11?,12-,14?,15?,16-,18+/m0/s1
InChIKeySZELBVZXTCZKLV-VKTAKDFASA-N
XLogP5.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.36
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7R)-8-diethoxyphosphoryl-9-[2-(trifluoromethyl)phenyl]tetracyclo[4.3.0.02,4.03,7]non-8-ene?
The IUPAC name of (1S,4R,6S,7R)-8-diethoxyphosphoryl-9-[2-(trifluoromethyl)phenyl]tetracyclo[4.3.0.02,4.03,7]non-8-ene (CID 53475190) is (1S,4R,6S,7R)-8-diethoxyphosphoryl-9-[2-(trifluoromethyl)phenyl]tetracyclo[4.3.0.02,4.03,7]non-8-ene.
What is the SMILES notation for (1S,4R,6S,7R)-8-diethoxyphosphoryl-9-[2-(trifluoromethyl)phenyl]tetracyclo[4.3.0.02,4.03,7]non-8-ene?
The canonical SMILES for (1S,4R,6S,7R)-8-diethoxyphosphoryl-9-[2-(trifluoromethyl)phenyl]tetracyclo[4.3.0.02,4.03,7]non-8-ene is CCOP(=O)(OCC)C1=C(c2ccccc2C(F)(F)F)[C@@H]2C3C4C[C@@H]2[C@@H]1C43.
What is the InChIKey of (1S,4R,6S,7R)-8-diethoxyphosphoryl-9-[2-(trifluoromethyl)phenyl]tetracyclo[4.3.0.02,4.03,7]non-8-ene?
The InChIKey is SZELBVZXTCZKLV-VKTAKDFASA-N. The full InChI is InChI=1S/C20H22F3O3P/c1-3-25-27(24,26-4-2)19-17(10-7-5-6-8-13(10)20(21,22)23)16-12-9-11-14(16)15(11)18(12)19/h5-8,11-12,14-16,18H,3-4,9H2,1-2H3/t11?,12-,14?,15?,16-,18+/m0/s1.
What are the key properties of (1S,4R,6S,7R)-8-diethoxyphosphoryl-9-[2-(trifluoromethyl)phenyl]tetracyclo[4.3.0.02,4.03,7]non-8-ene?
(1S,4R,6S,7R)-8-diethoxyphosphoryl-9-[2-(trifluoromethyl)phenyl]tetracyclo[4.3.0.02,4.03,7]non-8-ene has a molecular weight of 398.36 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7R)-8-diethoxyphosphoryl-9-[2-(trifluoromethyl)phenyl]tetracyclo[4.3.0.02,4.03,7]non-8-ene is sourced from PubChem (CID 53475190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).