(1S,3S,5R,7R)-4,4,8,8-tetrachloro-1,3,6-triphenyl-2-oxatricyclo[5.1.0.03,5]octane

C25H18Cl4O — CID 98121138

IUPAC(1S,3S,5R,7R)-4,4,8,8-tetrachloro-1,3,6-triphenyl-2-oxatricyclo[5.1.0.03,5]octane
SMILESClC1(Cl)[C@@H]2C(c3ccccc3)[C@H]3C(Cl)(Cl)[C@]3(c3ccccc3)O[C@]21c1ccccc1
InChIInChI=1S/C25H18Cl4O/c26-24(27)20-19(16-10-4-1-5-11-16)21-23(25(21,28)29,18-14-8-3-9-15-18)30-22(20,24)17-12-6-2-7-13-17/h1-15,19-21H/t20-,21-,22-,23-/m1/s1
InChIKeyARIVSUNOHKGQHS-SSGKUCQKSA-N
MW476.23 g/mol
LogP7.20
Rot. Bonds3

About (1S,3S,5R,7R)-4,4,8,8-tetrachloro-1,3,6-triphenyl-2-oxatricyclo[5.1.0.03,5]octane

(1S,3S,5R,7R)-4,4,8,8-tetrachloro-1,3,6-triphenyl-2-oxatricyclo[5.1.0.03,5]octane (PubChem CID 98121138) has the molecular formula C25H18Cl4O and a molecular weight of 476.23 g/mol. Its IUPAC name is (1S,3S,5R,7R)-4,4,8,8-tetrachloro-1,3,6-triphenyl-2-oxatricyclo[5.1.0.03,5]octane.

Molecular Properties

Compound Name(1S,3S,5R,7R)-4,4,8,8-tetrachloro-1,3,6-triphenyl-2-oxatricyclo[5.1.0.03,5]octane
PubChem CID98121138
Molecular FormulaC25H18Cl4O
Molecular Weight476.23 g/mol
Exact Mass474.01
IUPAC Name(1S,3S,5R,7R)-4,4,8,8-tetrachloro-1,3,6-triphenyl-2-oxatricyclo[5.1.0.03,5]octane
SMILESClC1(Cl)[C@@H]2C(c3ccccc3)[C@H]3C(Cl)(Cl)[C@]3(c3ccccc3)O[C@]21c1ccccc1
InChIInChI=1S/C25H18Cl4O/c26-24(27)20-19(16-10-4-1-5-11-16)21-23(25(21,28)29,18-14-8-3-9-15-18)30-22(20,24)17-12-6-2-7-13-17/h1-15,19-21H/t20-,21-,22-,23-/m1/s1
InChIKeyARIVSUNOHKGQHS-SSGKUCQKSA-N
XLogP7.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.23
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R,7R)-4,4,8,8-tetrachloro-1,3,6-triphenyl-2-oxatricyclo[5.1.0.03,5]octane?
The IUPAC name of (1S,3S,5R,7R)-4,4,8,8-tetrachloro-1,3,6-triphenyl-2-oxatricyclo[5.1.0.03,5]octane (CID 98121138) is (1S,3S,5R,7R)-4,4,8,8-tetrachloro-1,3,6-triphenyl-2-oxatricyclo[5.1.0.03,5]octane.
What is the SMILES notation for (1S,3S,5R,7R)-4,4,8,8-tetrachloro-1,3,6-triphenyl-2-oxatricyclo[5.1.0.03,5]octane?
The canonical SMILES for (1S,3S,5R,7R)-4,4,8,8-tetrachloro-1,3,6-triphenyl-2-oxatricyclo[5.1.0.03,5]octane is ClC1(Cl)[C@@H]2C(c3ccccc3)[C@H]3C(Cl)(Cl)[C@]3(c3ccccc3)O[C@]21c1ccccc1.
What is the InChIKey of (1S,3S,5R,7R)-4,4,8,8-tetrachloro-1,3,6-triphenyl-2-oxatricyclo[5.1.0.03,5]octane?
The InChIKey is ARIVSUNOHKGQHS-SSGKUCQKSA-N. The full InChI is InChI=1S/C25H18Cl4O/c26-24(27)20-19(16-10-4-1-5-11-16)21-23(25(21,28)29,18-14-8-3-9-15-18)30-22(20,24)17-12-6-2-7-13-17/h1-15,19-21H/t20-,21-,22-,23-/m1/s1.
What are the key properties of (1S,3S,5R,7R)-4,4,8,8-tetrachloro-1,3,6-triphenyl-2-oxatricyclo[5.1.0.03,5]octane?
(1S,3S,5R,7R)-4,4,8,8-tetrachloro-1,3,6-triphenyl-2-oxatricyclo[5.1.0.03,5]octane has a molecular weight of 476.23 g/mol, XLogP of 7.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R,7R)-4,4,8,8-tetrachloro-1,3,6-triphenyl-2-oxatricyclo[5.1.0.03,5]octane is sourced from PubChem (CID 98121138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).